N-methyl-N-(pyridin-3-ylmethyl)-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide

• ChemBase编号: 364864
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: c12c(c(n(c1CC(CC2=O)(C)C)CCC)C)CC(=O)N(Cc1cnccc1)C
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)N(Cc1cccnc1)C
• InChI: InChI=1S/C23H31N3O2/c1-6-10-26-16(2)18(22-19(26)12-23(3,4)13-20(22)27)11-21(28)25(5)15-17-8-7-9-24-14-17/h7-9,14H,6,10-13,15H2,1-5H3
• InChIKey: SIALIDRZMBPSPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(pyridin-3-ylmethyl)-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide
• IUPAC传统名: N-methyl-N-(pyridin-3-ylmethyl)-2-(2,6,6-trimethyl-4-oxo-1-propyl-5,7-dihydroindol-3-yl)acetamide
• 别名: N-methyl-N-(3-pyridinylmethyl)-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 17.381704
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7274094
• LogD (pH = 7.4): 2.798685
• Log P: 2.799695
• 摩尔折射率: 112.8386 cm^3
• 极化性: 42.88169 Å^3
• 极化表面积: 55.2 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: 4
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.8
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4