3-chloro-N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-5-methoxybenzamide

• ChemBase编号: 512228
• 分子式: C19H18ClFN2O3
• 平均质量: 376.8092232
• 单一同位素质量: 376.09899835
• SMILES: N1(C(=O)CC(NC(=O)c2cc(cc(c2)OC)Cl)C1)Cc1ccc(F)cc1
• Canonical SMILES: COc1cc(Cl)cc(c1)C(=O)NC1CN(C(=O)C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H18ClFN2O3/c1-26-17-7-13(6-14(20)8-17)19(25)22-16-9-18(24)23(11-16)10-12-2-4-15(21)5-3-12/h2-8,16H,9-11H2,1H3,(H,22,25)
• InChIKey: SONAETDBFHKKJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-5-methoxybenzamide
• IUPAC传统名: 3-chloro-N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-5-methoxybenzamide
• 别名: 3-chloro-N-[1-(4-fluorobenzyl)-5-oxopyrrolidin-3-yl]-5-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.266732
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6047583
• LogD (pH = 7.4): 2.6047583
• Log P: 2.6047583
• 摩尔折射率: 96.2309 cm^3
• 极化性: 36.57262 Å^3
• 极化表面积: 58.64 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: 2.55
• LOG S: -4.12
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5