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

• ChemBase编号: 486749
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: n12c(nnc1CCN(Cc1[nH]c3c(c1)cccc3)CC2)CNC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)NCc1nnc2n1CCN(CC2)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C21H26N6O2/c28-21(16-6-10-29-14-16)22-12-20-25-24-19-5-7-26(8-9-27(19)20)13-17-11-15-3-1-2-4-18(15)23-17/h1-4,11,16,23H,5-10,12-14H2,(H,22,28)
• InChIKey: YFMNQKCBPFDJHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(1H-indol-2-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}oxolane-3-carboxamide
• IUPAC传统名: N-{[7-(1H-indol-2-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}oxolane-3-carboxamide
• 别名: N-{[7-(1H-indol-2-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 13.344384
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0338464
• LogD (pH = 7.4): -0.34601897
• Log P: 0.09141353
• 摩尔折射率: 111.5423 cm^3
• 极化性: 43.120644 Å^3
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.48
• LOG S: -2.92
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 5