2-{4-[2-chloro-5-(trifluoromethyl)benzoyl]morpholin-3-yl}acetic acid

• ChemBase编号: 623368
• 分子式: C14H13ClF3NO4
• 平均质量: 351.7055296
• 单一同位素质量: 351.04852024
• SMILES: C(=O)(c1cc(C(F)(F)F)ccc1Cl)N1C(CC(=O)O)COCC1
• Canonical SMILES: OC(=O)CC1COCCN1C(=O)c1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C14H13ClF3NO4/c15-11-2-1-8(14(16,17)18)5-10(11)13(22)19-3-4-23-7-9(19)6-12(20)21/h1-2,5,9H,3-4,6-7H2,(H,20,21)
• InChIKey: XDLRPUUZZQRCIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-chloro-5-(trifluoromethyl)benzoyl]morpholin-3-yl}acetic acid
• IUPAC传统名: {4-[2-chloro-5-(trifluoromethyl)benzoyl]morpholin-3-yl}acetic acid
• 别名: {4-[2-chloro-5-(trifluoromethyl)benzoyl]-3-morpholinyl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.791269
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5987625
• LogD (pH = 7.4): -0.9569776
• Log P: 2.3093941
• 摩尔折射率: 75.237 cm^3
• 极化性: 28.082922 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.32
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 3