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

• ChemBase编号: 399596
• 分子式: C15H27N5O2
• 平均质量: 309.40718
• 单一同位素质量: 309.21647513
• SMILES: n1c(onc1CC)CN(C(=O)CN1CCN(CCC1)C)CC
• Canonical SMILES: CCc1noc(n1)CN(C(=O)CN1CCCN(CC1)C)CC
• InChI: InChI=1S/C15H27N5O2/c1-4-13-16-14(22-17-13)11-20(5-2)15(21)12-19-8-6-7-18(3)9-10-19/h4-12H2,1-3H3
• InChIKey: PLDHGLXCJHVBHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: -0.12
• LOG S: -2.66

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.498614
• LogD (pH = 7.4): -0.7258195
• Log P: 0.50659484
• 摩尔折射率: 87.1594 cm^3
• 极化性: 32.85261 Å^3
• 极化表面积: 65.71 Å^2