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

• ChemBase编号: 766954
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1c(noc1C)c1ccc(CNC(=O)C2N(C)CCCCC2)cc1
• Canonical SMILES: Cc1onc(n1)c1ccc(cc1)CNC(=O)C1CCCCCN1C
• InChI: InChI=1S/C18H24N4O2/c1-13-20-17(21-24-13)15-9-7-14(8-10-15)12-19-18(23)16-6-4-3-5-11-22(16)2/h7-10,16H,3-6,11-12H2,1-2H3,(H,19,23)
• InChIKey: WXXSLPXPOZSVQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0842495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.009333756
• LogD (pH = 7.4): 1.7992014
• Log P: 2.6470773
• 摩尔折射率: 104.3604 cm^3
• 极化性: 36.051357 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.39
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4