2-methoxy-1-[4-(5-propyl-1,3,4-oxadiazole-2-carbonyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 579600
• 分子式: C14H22N4O4
• 平均质量: 310.34888
• 单一同位素质量: 310.1641052
• SMILES: c1(nnc(o1)CCC)C(=O)N1CCN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)C(=O)c1nnc(o1)CCC
• InChI: InChI=1S/C14H22N4O4/c1-3-5-11-15-16-13(22-11)14(20)18-7-4-6-17(8-9-18)12(19)10-21-2/h3-10H2,1-2H3
• InChIKey: ZLSNIKRKRRMCDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-[4-(5-propyl-1,3,4-oxadiazole-2-carbonyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-methoxy-1-[4-(5-propyl-1,3,4-oxadiazole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-(methoxyacetyl)-4-[(5-propyl-1,3,4-oxadiazol-2-yl)carbonyl]-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 19.824692
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1417558
• LogD (pH = 7.4): -1.1417558
• Log P: -1.1417558
• 摩尔折射率: 80.6413 cm^3
• 极化性: 29.791204 Å^3
• 极化表面积: 88.77 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: 6
• 质子供体: 0
• Log P: -0.48
• LOG S: -2.36
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5