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

• ChemBase编号: 566910
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1c(noc1C1CC1)c1ccc(C(=O)NC(c2nc(no2)CCC)C)cc1
• Canonical SMILES: CCCc1noc(n1)C(NC(=O)c1ccc(cc1)c1noc(n1)C1CC1)C
• InChI: InChI=1S/C19H21N5O3/c1-3-4-15-21-18(26-23-15)11(2)20-17(25)13-7-5-12(6-8-13)16-22-19(27-24-16)14-9-10-14/h5-8,11,14H,3-4,9-10H2,1-2H3,(H,20,25)
• InChIKey: OUXSMRPFLMXBQL-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-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]benzamide
• IUPAC传统名: 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]benzamide
• 别名: 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.927968
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9087508
• LogD (pH = 7.4): 3.9087508
• Log P: 3.9087508
• 摩尔折射率: 110.8021 cm^3
• 极化性: 37.146404 Å^3
• 极化表面积: 106.94 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: 7
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.29
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 7