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

• ChemBase编号: 411423
• 分子式: C16H20N2O3S
• 平均质量: 320.4066
• 单一同位素质量: 320.11946351
• SMILES: c1(C(=O)O)c(ccc(c1)CN(CCc1c(ncs1)C)C)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN(CCc1scnc1C)C
• InChI: InChI=1S/C16H20N2O3S/c1-11-15(22-10-17-11)6-7-18(2)9-12-4-5-14(21-3)13(8-12)16(19)20/h4-5,8,10H,6-7,9H2,1-3H3,(H,19,20)
• InChIKey: TUUNLOOLTXGRAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3590498
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.38194972
• LogD (pH = 7.4): -0.38940588
• Log P: -0.3804832
• 摩尔折射率: 87.3821 cm^3
• 极化性: 33.131435 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.28
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 7