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

• ChemBase编号: 576513
• 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)N(CC(=O)N)C)Cc1ccccc1
• Canonical SMILES: NC(=O)CN(C(=O)CCC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)C
• InChI: InChI=1S/C22H25N3O3/c1-24(15-19(23)26)20(27)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,(H2,23,26)
• InChIKey: GUMJKVGKXSUOJV-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)-N-methylpropanamide
• IUPAC传统名: 3-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(carbamoylmethyl)-N-methylpropanamide
• 别名: N-(2-amino-2-oxoethyl)-3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-methylpropanamide

理论计算性质

JChem

• 极化性: 41.21834 Å^3
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.551628
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4938352
• LogD (pH = 7.4): 1.4938352
• Log P: 1.4938352
• 摩尔折射率: 106.8621 cm^3

Provided by Chembridge

• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.78