3-{2-[(dimethylamino)methyl]phenyl}-5-(morpholine-4-sulfonyl)benzoic acid

• ChemBase编号: 612507
• 分子式: C20H24N2O5S
• 平均质量: 404.47996
• 单一同位素质量: 404.14059288
• SMILES: S(=O)(=O)(c1cc(c2c(CN(C)C)cccc2)cc(C(=O)O)c1)N1CCOCC1
• Canonical SMILES: CN(Cc1ccccc1c1cc(cc(c1)S(=O)(=O)N1CCOCC1)C(=O)O)C
• InChI: InChI=1S/C20H24N2O5S/c1-21(2)14-15-5-3-4-6-19(15)16-11-17(20(23)24)13-18(12-16)28(25,26)22-7-9-27-10-8-22/h3-6,11-13H,7-10,14H2,1-2H3,(H,23,24)
• InChIKey: MEOGGJRWUOYGKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(dimethylamino)methyl]phenyl}-5-(morpholine-4-sulfonyl)benzoic acid
• IUPAC传统名: 3-{2-[(dimethylamino)methyl]phenyl}-5-(morpholine-4-sulfonyl)benzoic acid
• 别名: 2'-[(dimethylamino)methyl]-5-(morpholin-4-ylsulfonyl)biphenyl-3-carboxylic acid

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 3.6586127
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6813089
• LogD (pH = 7.4): -0.6796946
• Log P: -0.6776804
• 摩尔折射率: 108.0189 cm^3
• 极化性: 43.248497 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 5

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