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

• ChemBase编号: 476077
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C(=O)CCN(CC1CC)Cc1oc(nn1)C(C)C)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)Cc1nnc(o1)C(C)C
• InChI: InChI=1S/C20H28N4O2/c1-4-17-13-23(14-18-21-22-20(26-18)15(2)3)11-10-19(25)24(17)12-16-8-6-5-7-9-16/h5-9,15,17H,4,10-14H2,1-3H3
• InChIKey: ITWFQDMMJBGZAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-[(5-isopropyl-1,3,4-oxadiazol-2-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): 1.3366953
• LogD (pH = 7.4): 2.1514819
• Log P: 2.1832867
• 摩尔折射率: 102.4814 cm^3
• 极化性: 39.053036 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: 3.25
• LOG S: -4.58
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6