N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-2-(pyrrolidin-1-yl)benzamide

• ChemBase编号: 658505
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(C(=O)N(Cc2cc(no2)c2ccncc2)C)c(N2CCCC2)cccc1
• Canonical SMILES: CN(C(=O)c1ccccc1N1CCCC1)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C21H22N4O2/c1-24(15-17-14-19(23-27-17)16-8-10-22-11-9-16)21(26)18-6-2-3-7-20(18)25-12-4-5-13-25/h2-3,6-11,14H,4-5,12-13,15H2,1H3
• InChIKey: IWWMUZZVAGGBHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-2-(pyrrolidin-1-yl)benzamide
• IUPAC传统名: N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-2-(pyrrolidin-1-yl)benzamide
• 别名: N-methyl-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}-2-(1-pyrrolidinyl)benzamide

理论计算性质

Provided by Chembridge

• Log P: 0.3
• LOG S: -3.41
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 105.4388 cm^3
• 极化性: 40.25086 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6042328
• LogD (pH = 7.4): 2.6094358
• Log P: 2.6095026