2-(4,6-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}acetamide

• ChemBase编号: 351224
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n12c(nnc1CCCCC2)CNC(=O)CC1C(=O)Nc2c1c(cc(c2)C)C
• Canonical SMILES: O=C(CC1C(=O)Nc2c1c(C)cc(c2)C)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C20H25N5O2/c1-12-8-13(2)19-14(20(27)22-15(19)9-12)10-18(26)21-11-17-24-23-16-6-4-3-5-7-25(16)17/h8-9,14H,3-7,10-11H2,1-2H3,(H,21,26)(H,22,27)
• InChIKey: PVTKBMUFZKBIFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,6-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}acetamide
• IUPAC传统名: 2-(4,6-dimethyl-2-oxo-1,3-dihydroindol-3-yl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}acetamide
• 别名: 2-(4,6-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.742183
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3641555
• LogD (pH = 7.4): 1.3645319
• Log P: 1.3645386
• 摩尔折射率: 105.7724 cm^3
• 极化性: 38.60695 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.85
• LOG S: -4.8
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 4