N-(1-{7-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)-3,5-dimethylbenzamide

• ChemBase ID: 375150
• Molecular Formular: C28H37N5O2
• Molecular Mass: 475.62568
• Monoisotopic Mass: 475.29472545
• SMILES: c1(n2c(nn1)CCN(C/C(=C/c1occc1)/C)CC2)C(NC(=O)c1cc(cc(c1)C)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)C/C(=C/c1ccco1)/C)NC(=O)c1cc(C)cc(c1)C)C
• InChI: InChI=1S/C28H37N5O2/c1-19(2)13-25(29-28(34)23-15-20(3)14-21(4)16-23)27-31-30-26-8-9-32(10-11-33(26)27)18-22(5)17-24-7-6-12-35-24/h6-7,12,14-17,19,25H,8-11,13,18H2,1-5H3,(H,29,34)/b22-17+
• InChIKey: UYEQPNQQJGQRQV-OQKWZONESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{7-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)-3,5-dimethylbenzamide
• IUPAC Traditional name: N-(1-{7-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)-3,5-dimethylbenzamide
• Synonyms: N-(1-{7-[(2E)-3-(2-furyl)-2-methyl-2-propen-1-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)-3,5-dimethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.081413
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8274937
• LogD (pH = 7.4): 4.3337593
• Log P: 4.557721
• Molar Refractivity: 142.4945 cm^3
• Polarizability: 53.08826 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.09
• LOG S: -6.71
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 7