3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(3-methylbutyl)propanamide

• ChemBase编号: 604503
• 分子式: C24H30N2O2
• 平均质量: 378.5072
• 单一同位素质量: 378.23072821
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CCC(=O)NCCC(C)C)Cc1ccccc1
• Canonical SMILES: CC(CCNC(=O)CCC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)C
• InChI: InChI=1S/C24H30N2O2/c1-18(2)14-16-25-22(27)13-15-24(17-19-9-5-4-6-10-19)20-11-7-8-12-21(20)26(3)23(24)28/h4-12,18H,13-17H2,1-3H3,(H,25,27)
• InChIKey: UKEZXCGTQCDWTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(3-methylbutyl)propanamide
• IUPAC传统名: 3-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(3-methylbutyl)propanamide
• 别名: 3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(3-methylbutyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.929472
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2100363
• LogD (pH = 7.4): 4.2100368
• Log P: 4.2100368
• 摩尔折射率: 112.4808 cm^3
• 极化性: 43.704884 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.47
• LOG S: -5.78
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8