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

• ChemBase编号: 459418
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)N(CC(=O)OC)C)Cc1ccccc1
• Canonical SMILES: COC(=O)CN(C(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)C
• InChI: InChI=1S/C22H24N2O4/c1-23(15-20(26)28-3)19(25)14-22(13-16-9-5-4-6-10-16)17-11-7-8-12-18(17)24(2)21(22)27/h4-12H,13-15H2,1-3H3
• InChIKey: IXLMZHZXQNXUQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-methylacetamido]acetate
• IUPAC传统名: methyl 2-[2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-methylacetamido]acetate
• 别名: methyl [[(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetyl](methyl)amino]acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0021033
• LogD (pH = 7.4): 2.0021033
• Log P: 2.0021033
• 摩尔折射率: 105.208 cm^3
• 极化性: 40.778576 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.54
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7