2-(4-methoxy-3,5-dimethylphenyl)-2-{methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}acetic acid

• ChemBase编号: 548831
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: c1(C(C(=O)O)N(CCc2c(ncs2)C)C)cc(c(c(c1)C)OC)C
• Canonical SMILES: COc1c(C)cc(cc1C)C(N(CCc1scnc1C)C)C(=O)O
• InChI: InChI=1S/C18H24N2O3S/c1-11-8-14(9-12(2)17(11)23-5)16(18(21)22)20(4)7-6-15-13(3)19-10-24-15/h8-10,16H,6-7H2,1-5H3,(H,21,22)
• InChIKey: CDJGTFRPWCSKSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 0.6800236
• 摩尔折射率: 96.0382 cm^3
• 极化性: 36.67916 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 1.3548894
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6795178
• LogD (pH = 7.4): 0.67827797

Provided by Chembridge

• Log P: 1.23
• LOG S: -4.87
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1