6-(hydroxymethyl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyridine-2-carboxamide

• ChemBase编号: 590322
• 分子式: C18H17N3O2S
• 平均质量: 339.41148
• 单一同位素质量: 339.1041478
• SMILES: n1c(scc1CN(C(=O)c1nc(CO)ccc1)C)c1ccccc1
• Canonical SMILES: OCc1cccc(n1)C(=O)N(Cc1csc(n1)c1ccccc1)C
• InChI: InChI=1S/C18H17N3O2S/c1-21(18(23)16-9-5-8-14(11-22)19-16)10-15-12-24-17(20-15)13-6-3-2-4-7-13/h2-9,12,22H,10-11H2,1H3
• InChIKey: BDRAGKHUZVSZQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(hydroxymethyl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyridine-2-carboxamide
• IUPAC传统名: 6-(hydroxymethyl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyridine-2-carboxamide
• 别名: 6-(hydroxymethyl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.140607
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2429323
• LogD (pH = 7.4): 2.2430449
• Log P: 2.2430463
• 摩尔折射率: 103.095 cm^3
• 极化性: 36.0506 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.67
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5