3,5-dimethoxy-2-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)benzoic acid

• ChemBase编号: 531104
• 分子式: C16H20N2O4S
• 平均质量: 336.406
• 单一同位素质量: 336.11437813
• SMILES: c1(c(C(=O)O)cc(cc1OC)OC)CN(Cc1nc(sc1)C)C
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)O)CN(Cc1csc(n1)C)C
• InChI: InChI=1S/C16H20N2O4S/c1-10-17-11(9-23-10)7-18(2)8-14-13(16(19)20)5-12(21-3)6-15(14)22-4/h5-6,9H,7-8H2,1-4H3,(H,19,20)
• InChIKey: CGCPUHHHAXUATF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethoxy-2-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)benzoic acid
• IUPAC传统名: 3,5-dimethoxy-2-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)benzoic acid
• 别名: 3,5-dimethoxy-2-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 2.894215
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7307256
• LogD (pH = 7.4): -1.4778296
• Log P: -0.689365
• 摩尔折射率: 88.5228 cm^3
• 极化性: 33.915657 Å^3
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.82
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 7