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}ethyl)-3-methoxypropanamide

• ChemBase ID: 513813
• Molecular Formular: C20H29N5O3
• Molecular Mass: 387.47596
• Monoisotopic Mass: 387.22703981
• SMILES: n12c(nnc1CCN(C/C(=C/c1occc1)/C)CC2)C(NC(=O)CCOC)C
• Canonical SMILES: COCCC(=O)NC(c1nnc2n1CCN(CC2)C/C(=C/c1ccco1)/C)C
• InChI: InChI=1S/C20H29N5O3/c1-15(13-17-5-4-11-28-17)14-24-8-6-18-22-23-20(25(18)10-9-24)16(2)21-19(26)7-12-27-3/h4-5,11,13,16H,6-10,12,14H2,1-3H3,(H,21,26)/b15-13+
• InChIKey: DLRGECTZSQFJDE-FYWRMAATSA-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}ethyl)-3-methoxypropanamide
• 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}ethyl)-3-methoxypropanamide
• 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}ethyl)-3-methoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.032423
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2449833
• LogD (pH = 7.4): 0.26142162
• Log P: 0.48548484
• Molar Refractivity: 109.2208 cm^3
• Polarizability: 40.90076 Å^3
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.06
• LOG S: -2.9
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 7