4-benzyl-3-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 349303
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: N1(C(=O)CCN(CC1CC)Cc1nc(on1)C)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)Cc1noc(n1)C
• InChI: InChI=1S/C18H24N4O2/c1-3-16-12-21(13-17-19-14(2)24-20-17)10-9-18(23)22(16)11-15-7-5-4-6-8-15/h4-8,16H,3,9-13H2,1-2H3
• InChIKey: SLLCYZAQDRPIFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.89904
• LogD (pH = 7.4): 2.2473752
• Log P: 2.2542427
• 摩尔折射率: 93.1542 cm^3
• 极化性: 35.37484 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.62
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5