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

• ChemBase编号: 583073
• 分子式: C15H18N2O2S
• 平均质量: 290.38062
• 单一同位素质量: 290.10889883
• SMILES: n1c(c(sc1)CCN(Cc1c(C(=O)O)cccc1)C)C
• Canonical SMILES: CN(Cc1ccccc1C(=O)O)CCc1scnc1C
• InChI: InChI=1S/C15H18N2O2S/c1-11-14(20-10-16-11)7-8-17(2)9-12-5-3-4-6-13(12)15(18)19/h3-6,10H,7-9H2,1-2H3,(H,18,19)
• InChIKey: LGEAYXDCXSRJEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3609855
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.22448638
• LogD (pH = 7.4): -0.22812091
• Log P: -0.22290474
• 摩尔折射率: 80.9189 cm^3
• 极化性: 30.594707 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.4
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6