N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}oxane-4-carboxamide

• ChemBase编号: 512062
• 分子式: C18H18F2N2O3
• 平均质量: 348.3439264
• 单一同位素质量: 348.12854889
• SMILES: c1(c(CNC(=O)C2CCOCC2)cccn1)Oc1cc(c(cc1)F)F
• Canonical SMILES: O=C(C1CCOCC1)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H18F2N2O3/c19-15-4-3-14(10-16(15)20)25-18-13(2-1-7-21-18)11-22-17(23)12-5-8-24-9-6-12/h1-4,7,10,12H,5-6,8-9,11H2,(H,22,23)
• InChIKey: GBOIVBXSCXSFKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}oxane-4-carboxamide
• IUPAC传统名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}oxane-4-carboxamide
• 别名: N-{[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl}tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.609247
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5012777
• LogD (pH = 7.4): 2.5013418
• Log P: 2.5013428
• 摩尔折射率: 87.5561 cm^3
• 极化性: 33.248165 Å^3
• 极化表面积: 60.45 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: 1.4
• LOG S: -4.04
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5