2-{4-[3-(3,4-difluorophenyl)propanoyl]morpholin-3-yl}acetic acid

• ChemBase编号: 513277
• 分子式: C15H17F2NO4
• 平均质量: 313.2965864
• 单一同位素质量: 313.11256447
• SMILES: N1(C(=O)CCc2cc(c(cc2)F)F)C(CC(=O)O)COCC1
• Canonical SMILES: OC(=O)CC1COCCN1C(=O)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C15H17F2NO4/c16-12-3-1-10(7-13(12)17)2-4-14(19)18-5-6-22-9-11(18)8-15(20)21/h1,3,7,11H,2,4-6,8-9H2,(H,20,21)
• InChIKey: GZPQGKRPRAGICC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(3,4-difluorophenyl)propanoyl]morpholin-3-yl}acetic acid
• IUPAC传统名: {4-[3-(3,4-difluorophenyl)propanoyl]morpholin-3-yl}acetic acid
• 别名: {4-[3-(3,4-difluorophenyl)propanoyl]-3-morpholinyl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.9265254
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.04250316
• LogD (pH = 7.4): -1.6620482
• Log P: 1.5376388
• 摩尔折射率: 73.5437 cm^3
• 极化性: 28.144468 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -2.85
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5