2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(1-methylcyclopropyl)acetamide

• ChemBase编号: 337170
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: n1(c2c(c(c1C)CC(=O)NC1(CC1)C)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: O=C(NC1(C)CC1)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1
• InChI: InChI=1S/C22H26N2O2/c1-15-17(13-20(26)23-22(2)11-12-22)21-18(9-6-10-19(21)25)24(15)14-16-7-4-3-5-8-16/h3-5,7-8H,6,9-14H2,1-2H3,(H,23,26)
• InChIKey: RVGJZYDRYQIHAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(1-methylcyclopropyl)acetamide
• IUPAC传统名: 2-(1-benzyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)-N-(1-methylcyclopropyl)acetamide
• 别名: 2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(1-methylcyclopropyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.423473
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0734358
• LogD (pH = 7.4): 3.0734358
• Log P: 3.0734358
• 摩尔折射率: 103.6519 cm^3
• 极化性: 39.37291 Å^3
• 极化表面积: 51.1 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: 2
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.15
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 5