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

• ChemBase编号: 624408
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: n1c(cc(o1)CNC(=O)c1c(NCC=C)cccc1)c1cnccc1
• Canonical SMILES: C=CCNc1ccccc1C(=O)NCc1onc(c1)c1cccnc1
• InChI: InChI=1S/C19H18N4O2/c1-2-9-21-17-8-4-3-7-16(17)19(24)22-13-15-11-18(23-25-15)14-6-5-10-20-12-14/h2-8,10-12,21H,1,9,13H2,(H,22,24)
• InChIKey: LFUVDJKGDBGBMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.994954
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.709434
• LogD (pH = 7.4): 2.7257998
• Log P: 2.726013
• 摩尔折射率: 97.929 cm^3
• 极化性: 37.058956 Å^3
• 极化表面积: 80.05 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: 4
• 质子供体: 2
• Log P: 2.6
• LOG S: -3.86
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 7