N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

• ChemBase编号: 546309
• 分子式: C17H14F2N4O3
• 平均质量: 360.3148664
• 单一同位素质量: 360.10339677
• SMILES: c1(nonc1C)CC(=O)NCc1c(Oc2cc(c(cc2)F)F)nccc1
• Canonical SMILES: O=C(Cc1nonc1C)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H14F2N4O3/c1-10-15(23-26-22-10)8-16(24)21-9-11-3-2-6-20-17(11)25-12-4-5-13(18)14(19)7-12/h2-7H,8-9H2,1H3,(H,21,24)
• InChIKey: WKQWDBNJQRRERI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
• IUPAC传统名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
• 别名: N-{[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl}-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.097725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0206776
• LogD (pH = 7.4): 2.020741
• Log P: 2.0207427
• 摩尔折射率: 88.1174 cm^3
• 极化性: 32.500675 Å^3
• 极化表面积: 90.14 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: 6
• 质子供体: 1
• Log P: 1.78
• LOG S: -4.24
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6