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

• ChemBase编号: 466078
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n1c(oc(n1)C)c1ccc(NC(=O)N2CCC(c3ccccc3)CCC2)cc1
• Canonical SMILES: Cc1nnc(o1)c1ccc(cc1)NC(=O)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C22H24N4O2/c1-16-24-25-21(28-16)19-9-11-20(12-10-19)23-22(27)26-14-5-8-18(13-15-26)17-6-3-2-4-7-17/h2-4,6-7,9-12,18H,5,8,13-15H2,1H3,(H,23,27)
• InChIKey: OGLTUGKOCWSFIG-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]-4-phenylazepane-1-carboxamide
• IUPAC传统名: N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-4-phenylazepane-1-carboxamide
• 别名: N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-4-phenylazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.752141
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.169795
• LogD (pH = 7.4): 3.1697936
• Log P: 3.1697953
• 摩尔折射率: 121.2456 cm^3
• 极化性: 41.563816 Å^3
• 极化表面积: 71.26 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: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3