N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]azocane-1-carboxamide

• ChemBase编号: 705470
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1c(oc(n1)C)c1ccc(NC(=O)N2CCCCCCC2)cc1
• Canonical SMILES: O=C(N1CCCCCCC1)Nc1ccc(cc1)c1nnc(o1)C
• InChI: InChI=1S/C17H22N4O2/c1-13-19-20-16(23-13)14-7-9-15(10-8-14)18-17(22)21-11-5-3-2-4-6-12-21/h7-10H,2-6,11-12H2,1H3,(H,18,22)
• InChIKey: DIIPIQWVGIZSSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]azocane-1-carboxamide
• IUPAC传统名: N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]azocane-1-carboxamide
• 别名: N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]azocane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.752245
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1935408
• LogD (pH = 7.4): 2.1935391
• Log P: 2.193541
• 摩尔折射率: 101.203 cm^3
• 极化性: 33.81683 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.05
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 2