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

• ChemBase编号: 388885
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)NCCCNC)Cc1ccccc1
• Canonical SMILES: CNCCCNC(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C22H27N3O2/c1-23-13-8-14-24-20(26)16-22(15-17-9-4-3-5-10-17)18-11-6-7-12-19(18)25(2)21(22)27/h3-7,9-12,23H,8,13-16H2,1-2H3,(H,24,26)
• InChIKey: JNMHWJSACUNCEY-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-[3-(methylamino)propyl]acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-[3-(methylamino)propyl]acetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[3-(methylamino)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.834664
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3792225
• LogD (pH = 7.4): -0.86652476
• Log P: 1.8501061
• 摩尔折射率: 107.0474 cm^3
• 极化性: 41.541172 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.7
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8