N-methyl-2-[(prop-2-en-1-yl)amino]-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}benzamide

• ChemBase编号: 440336
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: n1c(noc1CN(C(=O)c1c(NCC=C)cccc1)C)c1ccncc1
• Canonical SMILES: C=CCNc1ccccc1C(=O)N(Cc1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C19H19N5O2/c1-3-10-21-16-7-5-4-6-15(16)19(25)24(2)13-17-22-18(23-26-17)14-8-11-20-12-9-14/h3-9,11-12,21H,1,10,13H2,2H3
• InChIKey: QLQYGVJGGZHWJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[(prop-2-en-1-yl)amino]-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}benzamide
• IUPAC传统名: N-methyl-2-(prop-2-en-1-ylamino)-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}benzamide
• 别名: 2-(allylamino)-N-methyl-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 17.926
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9926553
• LogD (pH = 7.4): 2.9937289
• Log P: 2.9937425
• 摩尔折射率: 112.0962 cm^3
• 极化性: 37.353786 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.17
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 7