2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[2-(methylamino)ethyl]acetamide

• ChemBase编号: 363111
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)NCCNC)Cc1ccccc1
• Canonical SMILES: CNCCNC(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C21H25N3O2/c1-22-12-13-23-19(25)15-21(14-16-8-4-3-5-9-16)17-10-6-7-11-18(17)24(2)20(21)26/h3-11,22H,12-15H2,1-2H3,(H,23,25)
• InChIKey: CZDUODRRXZJSFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[2-(methylamino)ethyl]acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-[2-(methylamino)ethyl]acetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[2-(methylamino)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.749561
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.392903
• LogD (pH = 7.4): -0.35574323
• Log P: 1.7901465
• 摩尔折射率: 102.182 cm^3
• 极化性: 39.69751 Å^3
• 极化表面积: 61.44 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: 2.07
• LOG S: -3.53
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7