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

• ChemBase编号: 674851
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: n1(c2c(c(c1C)CC(=O)NCCNC(=O)C)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1)NCCNC(=O)C
• InChI: InChI=1S/C22H27N3O3/c1-15-18(13-21(28)24-12-11-23-16(2)26)22-19(9-6-10-20(22)27)25(15)14-17-7-4-3-5-8-17/h3-5,7-8H,6,9-14H2,1-2H3,(H,23,26)(H,24,28)
• InChIKey: KHOMEOHMMJOAJX-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-(2-acetamidoethyl)acetamide
• IUPAC传统名: 2-(1-benzyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)-N-(2-acetamidoethyl)acetamide
• 别名: N-[2-(acetylamino)ethyl]-2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.203538
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3491575
• LogD (pH = 7.4): 1.3491575
• Log P: 1.3491575
• 摩尔折射率: 109.1961 cm^3
• 极化性: 41.31315 Å^3
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.73
• LOG S: -4.04
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 7