3-[2-(2-methyl-1,3-thiazol-4-yl)-N-(pyridin-3-ylmethyl)acetamido]propanoic acid

• ChemBase编号: 499380
• 分子式: C15H17N3O3S
• 平均质量: 319.37878
• 单一同位素质量: 319.09906242
• SMILES: n1c(CC(=O)N(Cc2cnccc2)CCC(=O)O)csc1C
• Canonical SMILES: OC(=O)CCN(C(=O)Cc1csc(n1)C)Cc1cccnc1
• InChI: InChI=1S/C15H17N3O3S/c1-11-17-13(10-22-11)7-14(19)18(6-4-15(20)21)9-12-3-2-5-16-8-12/h2-3,5,8,10H,4,6-7,9H2,1H3,(H,20,21)
• InChIKey: HNRPHVDGJJSXBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-methyl-1,3-thiazol-4-yl)-N-(pyridin-3-ylmethyl)acetamido]propanoic acid
• IUPAC传统名: 3-[2-(2-methyl-1,3-thiazol-4-yl)-N-(pyridin-3-ylmethyl)acetamido]propanoic acid
• 别名: N-[(2-methyl-1,3-thiazol-4-yl)acetyl]-N-(3-pyridinylmethyl)-beta-alanine

理论计算性质

JChem

• Acid pKa: 4.1335406
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.70642936
• LogD (pH = 7.4): -2.3608027
• Log P: -0.3752455
• 摩尔折射率: 81.498 cm^3
• 极化性: 31.401064 Å^3
• 极化表面积: 83.39 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: -0.03
• LOG S: -1.51
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 7