4-methyl-3-({2-[2-(trifluoromethyl)morpholin-4-yl]acetamido}methyl)benzoic acid

• ChemBase编号: 765041
• 分子式: C16H19F3N2O4
• 平均质量: 360.3282696
• 单一同位素质量: 360.12969176
• SMILES: C(C1CN(CC(=O)NCc2cc(C(=O)O)ccc2C)CCO1)(F)(F)F
• Canonical SMILES: O=C(CN1CCOC(C1)C(F)(F)F)NCc1cc(ccc1C)C(=O)O
• InChI: InChI=1S/C16H19F3N2O4/c1-10-2-3-11(15(23)24)6-12(10)7-20-14(22)9-21-4-5-25-13(8-21)16(17,18)19/h2-3,6,13H,4-5,7-9H2,1H3,(H,20,22)(H,23,24)
• InChIKey: BNYOZAOLMBRGQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-({2-[2-(trifluoromethyl)morpholin-4-yl]acetamido}methyl)benzoic acid
• IUPAC传统名: 4-methyl-3-({2-[2-(trifluoromethyl)morpholin-4-yl]acetamido}methyl)benzoic acid
• 别名: 4-methyl-3-[({[2-(trifluoromethyl)morpholin-4-yl]acetyl}amino)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.039294
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.44250032
• LogD (pH = 7.4): -1.2387443
• Log P: 0.958954
• 摩尔折射率: 83.8964 cm^3
• 极化性: 31.306353 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.52
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6