4-{[N-ethyl-3-(4-methyl-1,3-thiazol-5-yl)propanamido]methyl}benzoic acid

• ChemBase编号: 667205
• 分子式: C17H20N2O3S
• 平均质量: 332.4173
• 单一同位素质量: 332.11946351
• SMILES: n1c(c(sc1)CCC(=O)N(Cc1ccc(C(=O)O)cc1)CC)C
• Canonical SMILES: CCN(C(=O)CCc1scnc1C)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H20N2O3S/c1-3-19(10-13-4-6-14(7-5-13)17(21)22)16(20)9-8-15-12(2)18-11-23-15/h4-7,11H,3,8-10H2,1-2H3,(H,21,22)
• InChIKey: OXLJEZSQBCWODD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0777884
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9122645
• LogD (pH = 7.4): -0.7617272
• Log P: 2.2368417
• 摩尔折射率: 89.9376 cm^3
• 极化性: 34.065434 Å^3
• 极化表面积: 70.5 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: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.45
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 7