methyl 2-{N-methyl-2-[2-methyl-4-oxo-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamido}acetate

• ChemBase编号: 704670
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: c1(c2c(n(c1C)CCc1ccccc1)CCCC2=O)CC(=O)N(CC(=O)OC)C
• Canonical SMILES: COC(=O)CN(C(=O)Cc1c(C)n(c2c1C(=O)CCC2)CCc1ccccc1)C
• InChI: InChI=1S/C23H28N2O4/c1-16-18(14-21(27)24(2)15-22(28)29-3)23-19(10-7-11-20(23)26)25(16)13-12-17-8-5-4-6-9-17/h4-6,8-9H,7,10-15H2,1-3H3
• InChIKey: GCICAHUPUVPXBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{N-methyl-2-[2-methyl-4-oxo-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamido}acetate
• IUPAC传统名: methyl 2-{N-methyl-2-[2-methyl-4-oxo-1-(2-phenylethyl)-6,7-dihydro-5H-indol-3-yl]acetamido}acetate
• 别名: methyl N-methyl-N-{[2-methyl-4-oxo-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indol-3-yl]acetyl}glycinate

理论计算性质

JChem

• Acid pKa: 16.282072
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4635093
• LogD (pH = 7.4): 2.4635093
• Log P: 2.4635093
• 摩尔折射率: 112.3079 cm^3
• 极化性: 42.63773 Å^3
• 极化表面积: 68.61 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: 5
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.76
• 极化表面积: 68.61 Å^2
• 可自由旋转的化学键: 7