N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-methoxy-6-methylbenzamide

• ChemBase编号: 624512
• 分子式: C21H23FN2O3
• 平均质量: 370.4173232
• 单一同位素质量: 370.16927083
• SMILES: C(=O)(c1c(OC)cccc1C)NC1CC(=O)N(C1)CCc1ccc(F)cc1
• Canonical SMILES: COc1cccc(c1C(=O)NC1CN(C(=O)C1)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C21H23FN2O3/c1-14-4-3-5-18(27-2)20(14)21(26)23-17-12-19(25)24(13-17)11-10-15-6-8-16(22)9-7-15/h3-9,17H,10-13H2,1-2H3,(H,23,26)
• InChIKey: HSKCGVYMNVZDJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-methoxy-6-methylbenzamide
• IUPAC传统名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-methoxy-6-methylbenzamide
• 别名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-methoxy-6-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.5850115
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8027961
• LogD (pH = 7.4): 2.8027961
• Log P: 2.8027964
• 摩尔折射率: 101.2223 cm^3
• 极化性: 38.247913 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.12
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6