3-[4-(1-methoxyethyl)phenyl]-5-[(2-methoxyethyl)sulfamoyl]benzoic acid

• ChemBase编号: 760490
• 分子式: C19H23NO6S
• 平均质量: 393.45402
• 单一同位素质量: 393.12460846
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1ccc(cc1)C(OC)C)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1cc(cc(c1)C(=O)O)c1ccc(cc1)C(OC)C
• InChI: InChI=1S/C19H23NO6S/c1-13(26-3)14-4-6-15(7-5-14)16-10-17(19(21)22)12-18(11-16)27(23,24)20-8-9-25-2/h4-7,10-13,20H,8-9H2,1-3H3,(H,21,22)
• InChIKey: VQVYWMRPCHQABQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(1-methoxyethyl)phenyl]-5-[(2-methoxyethyl)sulfamoyl]benzoic acid
• IUPAC传统名: 3-[4-(1-methoxyethyl)phenyl]-5-[(2-methoxyethyl)sulfamoyl]benzoic acid
• 别名: 4'-(1-methoxyethyl)-5-{[(2-methoxyethyl)amino]sulfonyl}biphenyl-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.668513
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5239068
• LogD (pH = 7.4): -0.9654755
• Log P: 2.3531373
• 摩尔折射率: 102.5344 cm^3
• 极化性: 41.30901 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.09
• LOG S: -4.71
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 8