3-fluoro-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)benzamide

• ChemBase编号: 374659
• 分子式: C19H16FN3O2
• 平均质量: 337.3476432
• 单一同位素质量: 337.12265499
• SMILES: c1(c(CNC(=O)c2cc(F)ccc2)cccn1)Oc1cnc(cc1)C
• Canonical SMILES: Fc1cccc(c1)C(=O)NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C19H16FN3O2/c1-13-7-8-17(12-22-13)25-19-15(5-3-9-21-19)11-23-18(24)14-4-2-6-16(20)10-14/h2-10,12H,11H2,1H3,(H,23,24)
• InChIKey: FCANPWHROZNGHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)benzamide
• IUPAC传统名: 3-fluoro-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)benzamide
• 别名: 3-fluoro-N-({2-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.163984
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5685222
• LogD (pH = 7.4): 2.703457
• Log P: 2.7055073
• 摩尔折射率: 91.6941 cm^3
• 极化性: 34.562416 Å^3
• 极化表面积: 64.11 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: 2.78
• LOG S: -5.43
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5