N-[(7-{[2-(furan-2-yl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]-5-oxopyrrolidine-2-carboxamide

• ChemBase编号: 407539
• 分子式: C23H26N6O3
• 平均质量: 434.49094
• 单一同位素质量: 434.20663872
• SMILES: n12c(nnc1CCN(Cc1c(c3occc3)cccc1)CC2)CNC(=O)C1NC(=O)CC1
• Canonical SMILES: O=C1CCC(N1)C(=O)NCc1nnc2n1CCN(CC2)Cc1ccccc1c1ccco1
• InChI: InChI=1S/C23H26N6O3/c30-22-8-7-18(25-22)23(31)24-14-21-27-26-20-9-10-28(11-12-29(20)21)15-16-4-1-2-5-17(16)19-6-3-13-32-19/h1-6,13,18H,7-12,14-15H2,(H,24,31)(H,25,30)
• InChIKey: VFDOEVARIDEEBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-{[2-(furan-2-yl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]-5-oxopyrrolidine-2-carboxamide
• IUPAC传统名: N-[(7-{[2-(furan-2-yl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]-5-oxopyrrolidine-2-carboxamide
• 别名: N-({7-[2-(2-furyl)benzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-5-oxoprolinamide

理论计算性质

JChem

• Acid pKa: 11.077952
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3696587
• LogD (pH = 7.4): -0.6230859
• Log P: -0.018546164
• 摩尔折射率: 119.5538 cm^3
• 极化性: 46.259426 Å^3
• 极化表面积: 105.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.37
• LOG S: -1.9
• 极化表面积: 105.29 Å^2
• 可自由旋转的化学键: 6