N-[3-(1H-imidazol-1-yl)propyl]-N-(pyridin-3-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 777541
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(C(=O)N(Cc2cnccc2)CCCn2cncc2)nocc1
• Canonical SMILES: O=C(c1ccon1)N(Cc1cccnc1)CCCn1ccnc1
• InChI: InChI=1S/C16H17N5O2/c22-16(15-4-10-23-19-15)21(12-14-3-1-5-17-11-14)8-2-7-20-9-6-18-13-20/h1,3-6,9-11,13H,2,7-8,12H2
• InChIKey: MJSNVQGPUNMXHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-N-(pyridin-3-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-N-(pyridin-3-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-N-(pyridin-3-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.109777614
• LogD (pH = 7.4): 0.42564663
• Log P: 0.4953213
• 摩尔折射率: 85.2614 cm^3
• 极化性: 31.656181 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: -1.32
• LOG S: -0.35
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 7