N-(carbamoylmethyl)-2-{1-[(2-fluorophenyl)methyl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl}acetamide

• ChemBase编号: 652743
• 分子式: C20H22FN3O3
• 平均质量: 371.4053832
• 单一同位素质量: 371.1645198
• SMILES: n1(c2c(c(c1C)CC(=O)NCC(=O)N)C(=O)CCC2)Cc1c(F)cccc1
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1F)NCC(=O)N
• InChI: InChI=1S/C20H22FN3O3/c1-12-14(9-19(27)23-10-18(22)26)20-16(7-4-8-17(20)25)24(12)11-13-5-2-3-6-15(13)21/h2-3,5-6H,4,7-11H2,1H3,(H2,22,26)(H,23,27)
• InChIKey: UBVMJWVVPWIZBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.211613
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1410372
• LogD (pH = 7.4): 1.1410314
• Log P: 1.1410373
• 摩尔折射率: 99.9257 cm^3
• 极化性: 37.34055 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: 1.39
• LOG S: -2.63
• 极化表面积: 94.19 Å^2
• 可自由旋转的化学键: 6