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

• ChemBase编号: 519317
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N1(C(=O)CCN(CC1CC)Cc1nc(no1)CCOC)Cc1ccccc1
• Canonical SMILES: COCCc1noc(n1)CN1CCC(=O)N(C(C1)CC)Cc1ccccc1
• InChI: InChI=1S/C20H28N4O3/c1-3-17-14-23(15-19-21-18(22-27-19)10-12-26-2)11-9-20(25)24(17)13-16-7-5-4-6-8-16/h4-8,17H,3,9-15H2,1-2H3
• InChIKey: DECJYBILYLAEBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3749309
• LogD (pH = 7.4): 2.1841612
• Log P: 2.2154534
• 摩尔折射率: 104.307 cm^3
• 极化性: 39.757977 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.95
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 8