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

• ChemBase编号: 562150
• 分子式: C14H14F2N2O2S
• 平均质量: 312.3349664
• 单一同位素质量: 312.07440514
• SMILES: c1(C(=O)N(Cc2sccc2)CCOC)ncc(cc1F)F
• Canonical SMILES: COCCN(C(=O)c1ncc(cc1F)F)Cc1cccs1
• InChI: InChI=1S/C14H14F2N2O2S/c1-20-5-4-18(9-11-3-2-6-21-11)14(19)13-12(16)7-10(15)8-17-13/h2-3,6-8H,4-5,9H2,1H3
• InChIKey: RKXWIXSTMDYBKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.315199
• LogD (pH = 7.4): 2.315199
• Log P: 2.315199
• 摩尔折射率: 75.3797 cm^3
• 极化性: 28.103876 Å^3
• 极化表面积: 42.43 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.05
• 极化表面积: 42.43 Å^2