N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 574065
• 分子式: C25H26N4O2
• 平均质量: 414.49954
• 单一同位素质量: 414.20557609
• SMILES: n1c2c(oc1CCCc1ccccc1)ccc(C(=O)NCCc1nc(cc(n1)C)C)c2
• Canonical SMILES: Cc1nc(CCNC(=O)c2ccc3c(c2)nc(o3)CCCc2ccccc2)nc(c1)C
• InChI: InChI=1S/C25H26N4O2/c1-17-15-18(2)28-23(27-17)13-14-26-25(30)20-11-12-22-21(16-20)29-24(31-22)10-6-9-19-7-4-3-5-8-19/h3-5,7-8,11-12,15-16H,6,9-10,13-14H2,1-2H3,(H,26,30)
• InChIKey: VQWRVLWJKQNCKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.497065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.180828
• LogD (pH = 7.4): 4.1815825
• Log P: 4.1815925
• 摩尔折射率: 119.7328 cm^3
• 极化性: 46.64465 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.08
• LOG S: -7.53
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 8