4-(difluoromethoxy)-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]benzamide

• ChemBase编号: 660861
• 分子式: C18H20F2N2O2
• 平均质量: 334.3604064
• 单一同位素质量: 334.14928433
• SMILES: C(=O)(N(C(Cc1nccc(c1)C)C)C)c1ccc(OC(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)C(=O)N(C(Cc1nccc(c1)C)C)C)F
• InChI: InChI=1S/C18H20F2N2O2/c1-12-8-9-21-15(10-12)11-13(2)22(3)17(23)14-4-6-16(7-5-14)24-18(19)20/h4-10,13,18H,11H2,1-3H3
• InChIKey: HPDMVHHEMLHIIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(difluoromethoxy)-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]benzamide
• IUPAC传统名: 4-(difluoromethoxy)-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]benzamide
• 别名: 4-(difluoromethoxy)-N-methyl-N-[1-methyl-2-(4-methylpyridin-2-yl)ethyl]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.598347
• LogD (pH = 7.4): 3.7924085
• Log P: 3.7956069
• 摩尔折射率: 87.4948 cm^3
• 极化性: 32.949787 Å^3
• 极化表面积: 42.43 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: 0
• Log P: 2.68
• LOG S: -2.63
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5