2-(3-acetyl-1H-indol-1-yl)-N-cyclopropyl-N-(pyridin-2-ylmethyl)butanamide

• ChemBase编号: 728544
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: n1(cc(c2c1cccc2)C(=O)C)C(C(=O)N(C1CC1)Cc1ncccc1)CC
• Canonical SMILES: CCC(n1cc(c2c1cccc2)C(=O)C)C(=O)N(C1CC1)Cc1ccccn1
• InChI: InChI=1S/C23H25N3O2/c1-3-21(26-15-20(16(2)27)19-9-4-5-10-22(19)26)23(28)25(18-11-12-18)14-17-8-6-7-13-24-17/h4-10,13,15,18,21H,3,11-12,14H2,1-2H3
• InChIKey: CDTCUEQLUGMLFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-acetyl-1H-indol-1-yl)-N-cyclopropyl-N-(pyridin-2-ylmethyl)butanamide
• IUPAC传统名: 2-(3-acetylindol-1-yl)-N-cyclopropyl-N-(pyridin-2-ylmethyl)butanamide
• 别名: 2-(3-acetyl-1H-indol-1-yl)-N-cyclopropyl-N-(pyridin-2-ylmethyl)butanamide

理论计算性质

Provided by Chembridge

• LOG S: -3.17
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0
• Log P: 2.96

JChem

• 摩尔折射率: 108.3068 cm^3
• 极化性: 43.19535 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.712282
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0991755
• LogD (pH = 7.4): 3.1166205
• Log P: 3.116848