4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[1-(pyrimidin-4-yl)ethyl]benzamide

• ChemBase编号: 770801
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: n1c(noc1C1CC1)c1ccc(C(=O)NC(c2ncncc2)C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1noc(n1)C1CC1)NC(c1ccncn1)C
• InChI: InChI=1S/C18H17N5O2/c1-11(15-8-9-19-10-20-15)21-17(24)13-4-2-12(3-5-13)16-22-18(25-23-16)14-6-7-14/h2-5,8-11,14H,6-7H2,1H3,(H,21,24)
• InChIKey: UOUGNWVBWNTMPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1998415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4811335
• LogD (pH = 7.4): 2.4811554
• Log P: 2.4811559
• 摩尔折射率: 103.1488 cm^3
• 极化性: 34.76461 Å^3
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.02
• LOG S: -4.66
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 5