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

• ChemBase编号: 463277
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1c(noc1CN(C(=O)CN(c1ccccc1)C)C)c1ccncc1
• Canonical SMILES: CN(C(=O)CN(c1ccccc1)C)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C18H19N5O2/c1-22(15-6-4-3-5-7-15)13-17(24)23(2)12-16-20-18(21-25-16)14-8-10-19-11-9-14/h3-11H,12-13H2,1-2H3
• InChIKey: ZOAZNHIOKOVBDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.5403
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.212731
• LogD (pH = 7.4): 2.2132735
• Log P: 2.2132804
• 摩尔折射率: 105.9967 cm^3
• 极化性: 35.973404 Å^3
• 极化表面积: 75.36 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: 2.2
• LOG S: -3.54
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 6