2-(4-{2-[(3-chloro-4-fluorophenyl)carbamoyl]acetyl}morpholin-3-yl)acetic acid

• ChemBase编号: 737740
• 分子式: C15H16ClFN2O5
• 平均质量: 358.7493432
• 单一同位素质量: 358.07317752
• SMILES: C(=O)(N1C(CC(=O)O)COCC1)CC(=O)Nc1cc(c(cc1)F)Cl
• Canonical SMILES: O=C(CC(=O)N1CCOCC1CC(=O)O)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C15H16ClFN2O5/c16-11-5-9(1-2-12(11)17)18-13(20)7-14(21)19-3-4-24-8-10(19)6-15(22)23/h1-2,5,10H,3-4,6-8H2,(H,18,20)(H,22,23)
• InChIKey: DTSCWDHFYFIFKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{2-[(3-chloro-4-fluorophenyl)carbamoyl]acetyl}morpholin-3-yl)acetic acid
• IUPAC传统名: (4-{2-[(3-chloro-4-fluorophenyl)carbamoyl]acetyl}morpholin-3-yl)acetic acid
• 别名: (4-{3-[(3-chloro-4-fluorophenyl)amino]-3-oxopropanoyl}morpholin-3-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.8210955
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.63521993
• LogD (pH = 7.4): -2.205965
• Log P: 1.0466034
• 摩尔折射率: 83.4306 cm^3
• 极化性: 31.650705 Å^3
• 极化表面积: 95.94 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: 5
• 质子供体: 2
• Log P: 2.14
• LOG S: -3.64
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 5