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

• ChemBase编号: 662802
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: c1(c2c(n(c1C)CCc1ccccc1)CCCC2=O)CC(=O)N(C(C)C)C
• Canonical SMILES: CC(N(C(=O)Cc1c(C)n(c2c1C(=O)CCC2)CCc1ccccc1)C)C
• InChI: InChI=1S/C23H30N2O2/c1-16(2)24(4)22(27)15-19-17(3)25(14-13-18-9-6-5-7-10-18)20-11-8-12-21(26)23(19)20/h5-7,9-10,16H,8,11-15H2,1-4H3
• InChIKey: INNIFPWTVFGLAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[2-methyl-4-oxo-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indol-3-yl]-N-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-N-methyl-2-[2-methyl-4-oxo-1-(2-phenylethyl)-6,7-dihydro-5H-indol-3-yl]acetamide
• 别名: N-isopropyl-N-methyl-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: 16.282072
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.613015
• LogD (pH = 7.4): 3.613015
• Log P: 3.613015
• 摩尔折射率: 110.6216 cm^3
• 极化性: 41.86985 Å^3
• 极化表面积: 42.31 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: 3
• 质子供体: 0
• Log P: 3.59
• LOG S: -5.37
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 5