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

• ChemBase编号: 632466
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CCC(=O)NCC(=O)N)Cc1ccccc1
• Canonical SMILES: O=C(CCC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)NCC(=O)N
• InChI: InChI=1S/C21H23N3O3/c1-24-17-10-6-5-9-16(17)21(20(24)27,13-15-7-3-2-4-8-15)12-11-19(26)23-14-18(22)25/h2-10H,11-14H2,1H3,(H2,22,25)(H,23,26)
• InChIKey: CMUVNCUMQFUWPE-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-(carbamoylmethyl)propanamide
• IUPAC传统名: 3-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(carbamoylmethyl)propanamide
• 别名: N-(2-amino-2-oxoethyl)-3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.023444
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2701591
• LogD (pH = 7.4): 1.2701583
• Log P: 1.2701592
• 摩尔折射率: 101.9654 cm^3
• 极化性: 39.3782 Å^3
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.71
• LOG S: -3.33
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 7