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

• ChemBase编号: 834516
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1c(noc1CN1CC(N(C(=O)CC1)Cc1ccccc1)CC)C(C)C
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)Cc1onc(n1)C(C)C
• InChI: InChI=1S/C20H28N4O2/c1-4-17-13-23(14-18-21-20(15(2)3)22-26-18)11-10-19(25)24(17)12-16-8-6-5-7-9-16/h5-9,15,17H,4,10-14H2,1-3H3
• InChIKey: ZNIZKNKZQMRNHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-[(3-isopropyl-1,2,4-oxadiazol-5-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): 2.630049
• LogD (pH = 7.4): 3.4109998
• Log P: 3.4398742
• 摩尔折射率: 102.3556 cm^3
• 极化性: 39.052853 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