methyl 2-[2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-methylacetamido]acetate

• ChemBase编号: 678049
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: n1(c2c(c(c1C)CC(=O)N(CC(=O)OC)C)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: COC(=O)CN(C(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1)C
• InChI: InChI=1S/C22H26N2O4/c1-15-17(12-20(26)23(2)14-21(27)28-3)22-18(10-7-11-19(22)25)24(15)13-16-8-5-4-6-9-16/h4-6,8-9H,7,10-14H2,1-3H3
• InChIKey: JZYJIOFDPOMBAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-methylacetamido]acetate
• IUPAC传统名: methyl 2-[2-(1-benzyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)-N-methylacetamido]acetate
• 别名: methyl N-[(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)acetyl]-N-methylglycinate

理论计算性质

JChem

• Acid pKa: 16.277748
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.174848
• LogD (pH = 7.4): 2.174848
• Log P: 2.174848
• 摩尔折射率: 107.5529 cm^3
• 极化性: 40.8751 Å^3
• 极化表面积: 68.61 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: 5
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.0
• 极化表面积: 68.61 Å^2
• 可自由旋转的化学键: 6