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

• ChemBase编号: 770503
• 分子式: C21H23FN2O2
• 平均质量: 354.4179232
• 单一同位素质量: 354.17435621
• SMILES: n1(c2c(c(c1C)CC(=O)NC1CC1)C(=O)CCC2)Cc1ccc(F)cc1
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccc(cc1)F)NC1CC1
• InChI: InChI=1S/C21H23FN2O2/c1-13-17(11-20(26)23-16-9-10-16)21-18(3-2-4-19(21)25)24(13)12-14-5-7-15(22)8-6-14/h5-8,16H,2-4,9-12H2,1H3,(H,23,26)
• InChIKey: SKWUAUGOJRRBNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.049925
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9355612
• LogD (pH = 7.4): 2.9355612
• Log P: 2.9355612
• 摩尔折射率: 99.2301 cm^3
• 极化性: 37.19645 Å^3
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -5.33
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 5