2-(3-phenylpropyl)-N-[1-(pyrimidin-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 561312
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: n1c2c(oc1CCCc1ccccc1)ccc(C(=O)NC(c1ncncc1)C)c2
• Canonical SMILES: CC(c1ccncn1)NC(=O)c1ccc2c(c1)nc(o2)CCCc1ccccc1
• InChI: InChI=1S/C23H22N4O2/c1-16(19-12-13-24-15-25-19)26-23(28)18-10-11-21-20(14-18)27-22(29-21)9-5-8-17-6-3-2-4-7-17/h2-4,6-7,10-16H,5,8-9H2,1H3,(H,26,28)
• InChIKey: LZRNRSIDAYTZEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-phenylpropyl)-N-[1-(pyrimidin-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: 2-(3-phenylpropyl)-N-[1-(pyrimidin-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide
• 别名: 2-(3-phenylpropyl)-N-[1-(4-pyrimidinyl)ethyl]-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.397733
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6918988
• LogD (pH = 7.4): 3.6919222
• Log P: 3.6919224
• 摩尔折射率: 110.3114 cm^3
• 极化性: 43.112576 Å^3
• 极化表面积: 80.91 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: 3.26
• LOG S: -5.87
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 7