3-{[1-(2-chloro-6-fluoro-3-methylbenzoyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase编号: 496511
• 分子式: C20H20ClFN2O2
• 平均质量: 374.8364032
• 单一同位素质量: 374.11973379
• SMILES: c1(C(=O)N2CC(Cc3cc(C(=O)N)ccc3)CC2)c(c(ccc1F)C)Cl
• Canonical SMILES: Fc1ccc(c(c1C(=O)N1CCC(C1)Cc1cccc(c1)C(=O)N)Cl)C
• InChI: InChI=1S/C20H20ClFN2O2/c1-12-5-6-16(22)17(18(12)21)20(26)24-8-7-14(11-24)9-13-3-2-4-15(10-13)19(23)25/h2-6,10,14H,7-9,11H2,1H3,(H2,23,25)
• InChIKey: PBNXTTKZFRQIDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2-chloro-6-fluoro-3-methylbenzoyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC传统名: 3-{[1-(2-chloro-6-fluoro-3-methylbenzoyl)pyrrolidin-3-yl]methyl}benzamide
• 别名: 3-{[1-(2-chloro-6-fluoro-3-methylbenzoyl)pyrrolidin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.491277
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7311888
• LogD (pH = 7.4): 3.7311895
• Log P: 3.7311895
• 摩尔折射率: 100.7792 cm^3
• 极化性: 37.42212 Å^3
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.79
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 4