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

• ChemBase编号: 680067
• 分子式: C17H17F2N3O3
• 平均质量: 349.3319864
• 单一同位素质量: 349.12379786
• SMILES: C(=O)(C(=O)NCc1c(Oc2cc(c(cc2)F)F)nccc1)NC(C)C
• Canonical SMILES: CC(NC(=O)C(=O)NCc1cccnc1Oc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C17H17F2N3O3/c1-10(2)22-16(24)15(23)21-9-11-4-3-7-20-17(11)25-12-5-6-13(18)14(19)8-12/h3-8,10H,9H2,1-2H3,(H,21,23)(H,22,24)
• InChIKey: ZSHIBTBDVFFWII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.685132
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2299802
• LogD (pH = 7.4): 2.2298472
• Log P: 2.2300477
• 摩尔折射率: 86.4866 cm^3
• 极化性: 32.689762 Å^3
• 极化表面积: 80.32 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: 4
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.38
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 6