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

• ChemBase编号: 350057
• 分子式: C18H20F2N2O2
• 平均质量: 334.3604064
• 单一同位素质量: 334.14928433
• SMILES: c1(c(CNC(=O)CC(C)(C)C)cccn1)Oc1cc(c(cc1)F)F
• Canonical SMILES: O=C(CC(C)(C)C)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H20F2N2O2/c1-18(2,3)10-16(23)22-11-12-5-4-8-21-17(12)24-13-6-7-14(19)15(20)9-13/h4-9H,10-11H2,1-3H3,(H,22,23)
• InChIKey: SAPVGDKIUJSKJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-3,3-dimethylbutanamide
• IUPAC传统名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-3,3-dimethylbutanamide
• 别名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-3,3-dimethylbutanamide

理论计算性质

JChem

• Acid pKa: 13.778321
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8124428
• LogD (pH = 7.4): 3.8125067
• Log P: 3.8125076
• 摩尔折射率: 87.057 cm^3
• 极化性: 33.22121 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.24
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6