3-{4-[1-(dimethylamino)ethyl]phenyl}-5-(morpholine-4-sulfonyl)benzoic acid

• ChemBase编号: 831334
• 分子式: C21H26N2O5S
• 平均质量: 418.50654
• 单一同位素质量: 418.15624294
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1ccc(C(N(C)C)C)cc1)N1CCOCC1
• Canonical SMILES: CC(c1ccc(cc1)c1cc(cc(c1)S(=O)(=O)N1CCOCC1)C(=O)O)N(C)C
• InChI: InChI=1S/C21H26N2O5S/c1-15(22(2)3)16-4-6-17(7-5-16)18-12-19(21(24)25)14-20(13-18)29(26,27)23-8-10-28-11-9-23/h4-7,12-15H,8-11H2,1-3H3,(H,24,25)
• InChIKey: VTNLQIVVCWFWLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[1-(dimethylamino)ethyl]phenyl}-5-(morpholine-4-sulfonyl)benzoic acid
• IUPAC传统名: 3-{4-[1-(dimethylamino)ethyl]phenyl}-5-(morpholine-4-sulfonyl)benzoic acid
• 别名: 4'-[1-(dimethylamino)ethyl]-5-(morpholin-4-ylsulfonyl)biphenyl-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6602328
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.26445162
• LogD (pH = 7.4): -0.26558152
• Log P: -0.26109704
• 摩尔折射率: 112.4377 cm^3
• 极化性: 45.08669 Å^3
• 极化表面积: 87.15 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: 6
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.97
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 5