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

• ChemBase编号: 553601
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1c(oc(n1)C)c1cc(NC(=O)N2CCCCCCC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCCCCCC1)c1nnc(o1)C
• InChI: InChI=1S/C18H24N4O3/c1-13-20-21-17(25-13)14-8-9-16(24-2)15(12-14)19-18(23)22-10-6-4-3-5-7-11-22/h8-9,12H,3-7,10-11H2,1-2H3,(H,19,23)
• InChIKey: JURNPUPJSWQJQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.711583
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0358694
• LogD (pH = 7.4): 2.0358496
• Log P: 2.0358696
• 摩尔折射率: 107.6662 cm^3
• 极化性: 36.34797 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.32
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 3