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

• ChemBase编号: 604924
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CCC(=O)NC1CCC1)Cc1ccccc1
• Canonical SMILES: O=C(NC1CCC1)CCC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C23H26N2O2/c1-25-20-13-6-5-12-19(20)23(22(25)27,16-17-8-3-2-4-9-17)15-14-21(26)24-18-10-7-11-18/h2-6,8-9,12-13,18H,7,10-11,14-16H2,1H3,(H,24,26)
• InChIKey: VUIHZPGFYLYNNK-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-cyclobutylpropanamide
• IUPAC传统名: 3-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-cyclobutylpropanamide
• 别名: 3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-cyclobutylpropanamide

理论计算性质

JChem

• Acid pKa: 15.688487
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5092516
• LogD (pH = 7.4): 3.5092516
• Log P: 3.5092516
• 摩尔折射率: 105.8708 cm^3
• 极化性: 41.12725 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.8
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6