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

• ChemBase编号: 844072
• 分子式: C20H24N2O5S
• 平均质量: 404.47996
• 单一同位素质量: 404.14059288
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1ccc(CN(C)C)cc1)N1CCOCC1
• Canonical SMILES: CN(Cc1ccc(cc1)c1cc(cc(c1)S(=O)(=O)N1CCOCC1)C(=O)O)C
• InChI: InChI=1S/C20H24N2O5S/c1-21(2)14-15-3-5-16(6-4-15)17-11-18(20(23)24)13-19(12-17)28(25,26)22-7-9-27-10-8-22/h3-6,11-13H,7-10,14H2,1-2H3,(H,23,24)
• InChIKey: JUKJYCRGEZOFCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.660173
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.68041056
• LogD (pH = 7.4): -0.68714917
• Log P: -0.6772144
• 摩尔折射率: 108.0189 cm^3
• 极化性: 43.247467 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: 2.84
• LOG S: -4.57
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 5