3,5-difluoro-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)pyridine-2-carboxamide

• ChemBase编号: 675374
• 分子式: C16H16F2N2O2S
• 平均质量: 338.3722464
• 单一同位素质量: 338.0900552
• SMILES: c1(C(=O)N(Cc2cscc2)CC2OCCC2)ncc(cc1F)F
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C16H16F2N2O2S/c17-12-6-14(18)15(19-7-12)16(21)20(8-11-3-5-23-10-11)9-13-2-1-4-22-13/h3,5-7,10,13H,1-2,4,8-9H2
• InChIKey: LQCHFVKBQQDHEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-difluoro-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: 3,5-difluoro-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)pyridine-2-carboxamide
• 别名: 3,5-difluoro-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.648324
• LogD (pH = 7.4): 2.648324
• Log P: 2.648324
• 摩尔折射率: 82.8068 cm^3
• 极化性: 31.0327 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.72
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5