5-chloro-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-methoxybenzamide

• ChemBase编号: 865603
• 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)c2c(ccc(c2)Cl)OC)C1)Cc1cc(F)ccc1
• Canonical SMILES: COc1ccc(cc1C(=O)NC1CN(C(=O)C1)Cc1cccc(c1)F)Cl
• InChI: InChI=1S/C19H18ClFN2O3/c1-26-17-6-5-13(20)8-16(17)19(25)22-15-9-18(24)23(11-15)10-12-3-2-4-14(21)7-12/h2-8,15H,9-11H2,1H3,(H,22,25)
• InChIKey: LSSVCWHPQXWKQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-methoxybenzamide
• IUPAC传统名: 5-chloro-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-methoxybenzamide
• 别名: 5-chloro-N-[1-(3-fluorobenzyl)-5-oxopyrrolidin-3-yl]-2-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.804825
• 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: 36.565655 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: 2.59
• LOG S: -4.16
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5