2-[4-(2-methoxy-5-sulfamoylbenzoyl)morpholin-3-yl]acetic acid

• ChemBase编号: 469807
• 分子式: C14H18N2O7S
• 平均质量: 358.36692
• 单一同位素质量: 358.08347193
• SMILES: S(=O)(=O)(c1cc(C(=O)N2C(CC(=O)O)COCC2)c(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCOCC1CC(=O)O)S(=O)(=O)N
• InChI: InChI=1S/C14H18N2O7S/c1-22-12-3-2-10(24(15,20)21)7-11(12)14(19)16-4-5-23-8-9(16)6-13(17)18/h2-3,7,9H,4-6,8H2,1H3,(H,17,18)(H2,15,20,21)
• InChIKey: FLTDEULAFYJKTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-methoxy-5-sulfamoylbenzoyl)morpholin-3-yl]acetic acid
• IUPAC传统名: [4-(2-methoxy-5-sulfamoylbenzoyl)morpholin-3-yl]acetic acid
• 别名: {4-[5-(aminosulfonyl)-2-methoxybenzoyl]-3-morpholinyl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.238448
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.9652529
• LogD (pH = 7.4): -4.1631374
• Log P: -0.7241396
• 摩尔折射率: 83.0796 cm^3
• 极化性: 32.732613 Å^3
• 极化表面积: 136.23 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: 7
• 质子供体: 2
• Log P: -1.4
• LOG S: -1.93
• 极化表面积: 136.23 Å^2
• 可自由旋转的化学键: 5