1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-N,N-dimethylazepan-4-amine

• ChemBase编号: 514579
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: c1(nnc(o1)CN1CCC(N(C)C)CCC1)C1CC1
• Canonical SMILES: CN(C1CCCN(CC1)Cc1nnc(o1)C1CC1)C
• InChI: InChI=1S/C14H24N4O/c1-17(2)12-4-3-8-18(9-7-12)10-13-15-16-14(19-13)11-5-6-11/h11-12H,3-10H2,1-2H3
• InChIKey: OGBVRSCSYCQUGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-N,N-dimethylazepan-4-amine
• IUPAC传统名: 1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-N,N-dimethylazepan-4-amine
• 别名: 1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-N,N-dimethyl-4-azepanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.5518925
• LogD (pH = 7.4): -2.3152735
• Log P: 0.4162785
• 摩尔折射率: 76.7889 cm^3
• 极化性: 29.051544 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.59
• LOG S: -0.62
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4