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

• ChemBase ID: 565887
• Molecular Formular: C23H27N5O3
• Molecular Mass: 421.49218
• Monoisotopic Mass: 421.21138975
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)OC)CCN(CC2)C/C=C/c1occc1
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)C/C=C/c1ccco1
• InChI: InChI=1S/C23H27N5O3/c1-30-19-8-6-18(7-9-19)23(29)24-12-10-21-25-26-22-11-14-27(15-16-28(21)22)13-2-4-20-5-3-17-31-20/h2-9,17H,10-16H2,1H3,(H,24,29)/b4-2+
• InChIKey: HQAQRCXGMIEKPG-DUXPYHPUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.072066
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.032545302
• LogD (pH = 7.4): 1.3978752
• Log P: 1.543984
• Molar Refractivity: 121.1252 cm^3
• Polarizability: 44.72445 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: 0.88
• LOG S: -4.68
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 7