2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(carbamoylmethyl)acetamide

• ChemBase编号: 548047
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: n1(c2c(c(c1C)CC(=O)NCC(=O)N)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1)NCC(=O)N
• InChI: InChI=1S/C20H23N3O3/c1-13-15(10-19(26)22-11-18(21)25)20-16(8-5-9-17(20)24)23(13)12-14-6-3-2-4-7-14/h2-4,6-7H,5,8-12H2,1H3,(H2,21,25)(H,22,26)
• InChIKey: XRWPIDGUJYSZSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.902475
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.99833536
• LogD (pH = 7.4): 0.99833417
• Log P: 0.99833536
• 摩尔折射率: 99.7093 cm^3
• 极化性: 37.635197 Å^3
• 极化表面积: 94.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.65
• 极化表面积: 94.19 Å^2
• 可自由旋转的化学键: 6