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

• ChemBase编号: 315874
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CCC(=O)NCC(=O)NC)Cc1ccccc1
• Canonical SMILES: CNC(=O)CNC(=O)CCC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C22H25N3O3/c1-23-20(27)15-24-19(26)12-13-22(14-16-8-4-3-5-9-16)17-10-6-7-11-18(17)25(2)21(22)28/h3-11H,12-15H2,1-2H3,(H,23,27)(H,24,26)
• InChIKey: BTININDJZQZSFJ-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-[(methylcarbamoyl)methyl]propanamide
• IUPAC传统名: 3-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-[(methylcarbamoyl)methyl]propanamide
• 别名: 3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[2-(methylamino)-2-oxoethyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.057621
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4938352
• LogD (pH = 7.4): 1.4938344
• Log P: 1.4938352
• 摩尔折射率: 106.8621 cm^3
• 极化性: 41.21834 Å^3
• 极化表面积: 78.51 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: 2.04
• LOG S: -3.71
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7