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

• ChemBase编号: 352198
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CCC(=O)NCCCC)Cc1ccccc1
• Canonical SMILES: CCCCNC(=O)CCC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C23H28N2O2/c1-3-4-16-24-21(26)14-15-23(17-18-10-6-5-7-11-18)19-12-8-9-13-20(19)25(2)22(23)27/h5-13H,3-4,14-17H2,1-2H3,(H,24,26)
• InChIKey: ABAHCNPMRITNSK-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-butylpropanamide
• IUPAC传统名: 3-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-butylpropanamide
• 别名: 3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-butylpropanamide

理论计算性质

JChem

• Acid pKa: 15.895926
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9230175
• LogD (pH = 7.4): 3.9230175
• Log P: 3.9230175
• 摩尔折射率: 107.9322 cm^3
• 极化性: 41.86043 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: 4.12
• LOG S: -5.38
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8