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

• ChemBase编号: 697561
• 分子式: C18H16F2N4O2
• 平均质量: 358.3420464
• 单一同位素质量: 358.12413221
• SMILES: n1c(noc1CN(C(=O)CCc1c(cc(cc1)F)F)C)c1ncccc1
• Canonical SMILES: Fc1ccc(c(c1)F)CCC(=O)N(Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C18H16F2N4O2/c1-24(17(25)8-6-12-5-7-13(19)10-14(12)20)11-16-22-18(23-26-16)15-4-2-3-9-21-15/h2-5,7,9-10H,6,8,11H2,1H3
• InChIKey: NHJWSOWEVUFCKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2340636
• LogD (pH = 7.4): 3.2340636
• Log P: 3.2340636
• 摩尔折射率: 101.4529 cm^3
• 极化性: 34.25538 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.8
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6