3,5-difluoro-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyridine-2-carboxamide

• ChemBase编号: 828106
• 分子式: C17H13F2N3OS
• 平均质量: 345.3664264
• 单一同位素质量: 345.07473949
• SMILES: c1(C(=O)N(Cc2nc(sc2)c2ccccc2)C)ncc(cc1F)F
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N(Cc1csc(n1)c1ccccc1)C
• InChI: InChI=1S/C17H13F2N3OS/c1-22(17(23)15-14(19)7-12(18)8-20-15)9-13-10-24-16(21-13)11-5-3-2-4-6-11/h2-8,10H,9H2,1H3
• InChIKey: FKWMYNHGJLGMTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-difluoro-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyridine-2-carboxamide
• IUPAC传统名: 3,5-difluoro-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyridine-2-carboxamide
• 别名: 3,5-difluoro-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2142203
• LogD (pH = 7.4): 3.2143266
• Log P: 3.214328
• 摩尔折射率: 97.2341 cm^3
• 极化性: 32.99508 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.61
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4