N,N-dimethyl-2-[2-methyl-4-oxo-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide

• ChemBase编号: 718532
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: c1(c2c(n(c1C)CCc1ccccc1)CCCC2=O)CC(=O)N(C)C
• Canonical SMILES: O=C(N(C)C)Cc1c(C)n(c2c1C(=O)CCC2)CCc1ccccc1
• InChI: InChI=1S/C21H26N2O2/c1-15-17(14-20(25)22(2)3)21-18(10-7-11-19(21)24)23(15)13-12-16-8-5-4-6-9-16/h4-6,8-9H,7,10-14H2,1-3H3
• InChIKey: XVQPQNIDNSZLNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.282074
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.839632
• LogD (pH = 7.4): 2.839632
• Log P: 2.839632
• 摩尔折射率: 101.4542 cm^3
• 极化性: 38.183186 Å^3
• 极化表面积: 42.31 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: 3
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.57
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 5