2-chloro-N-[3-(2-oxopyrrolidin-1-yl)phenyl]-5-(trifluoromethyl)benzamide

• ChemBase编号: 749070
• 分子式: C18H14ClF3N2O2
• 平均质量: 382.7641696
• 单一同位素质量: 382.06959004
• SMILES: c1(C(=O)Nc2cc(N3C(=O)CCC3)ccc2)cc(C(F)(F)F)ccc1Cl
• Canonical SMILES: O=C1CCCN1c1cccc(c1)NC(=O)c1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C18H14ClF3N2O2/c19-15-7-6-11(18(20,21)22)9-14(15)17(26)23-12-3-1-4-13(10-12)24-8-2-5-16(24)25/h1,3-4,6-7,9-10H,2,5,8H2,(H,23,26)
• InChIKey: WNKUDKCZRCYYAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[3-(2-oxopyrrolidin-1-yl)phenyl]-5-(trifluoromethyl)benzamide
• IUPAC传统名: 2-chloro-N-[3-(2-oxopyrrolidin-1-yl)phenyl]-5-(trifluoromethyl)benzamide
• 别名: 2-chloro-N-[3-(2-oxo-1-pyrrolidinyl)phenyl]-5-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.308731
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8758032
• LogD (pH = 7.4): 3.875798
• Log P: 3.8758032
• 摩尔折射率: 93.2442 cm^3
• 极化性: 33.82991 Å^3
• 极化表面积: 49.41 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: 3.8
• LOG S: -5.24
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4