5-{methyl[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino}-1-[(2-methylphenyl)methyl]azepan-2-one

• ChemBase编号: 552094
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: n1c(noc1CN(C1CCN(C(=O)CC1)Cc1c(C)cccc1)C)c1ccccc1
• Canonical SMILES: CN(C1CCN(C(=O)CC1)Cc1ccccc1C)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C24H28N4O2/c1-18-8-6-7-11-20(18)16-28-15-14-21(12-13-23(28)29)27(2)17-22-25-24(26-30-22)19-9-4-3-5-10-19/h3-11,21H,12-17H2,1-2H3
• InChIKey: GVKPNTXJUXLEKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{methyl[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino}-1-[(2-methylphenyl)methyl]azepan-2-one
• IUPAC传统名: 5-{methyl[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino}-1-[(2-methylphenyl)methyl]azepan-2-one
• 别名: 1-(2-methylbenzyl)-5-{methyl[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino}-2-azepanone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6809231
• LogD (pH = 7.4): 3.4472854
• Log P: 4.1017513
• 摩尔折射率: 129.3299 cm^3
• 极化性: 45.654465 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.68
• LOG S: -2.58
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6