5-cyclopropyl-N-(1,4-dioxan-2-ylmethyl)-N-methyl-1,3,4-oxadiazol-2-amine

• ChemBase编号: 717451
• 分子式: C11H17N3O3
• 平均质量: 239.27098
• 单一同位素质量: 239.12699142
• SMILES: c1(oc(nn1)C1CC1)N(CC1OCCOC1)C
• Canonical SMILES: CN(c1nnc(o1)C1CC1)CC1COCCO1
• InChI: InChI=1S/C11H17N3O3/c1-14(6-9-7-15-4-5-16-9)11-13-12-10(17-11)8-2-3-8/h8-9H,2-7H2,1H3
• InChIKey: LICVSJKKKFMPNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-(1,4-dioxan-2-ylmethyl)-N-methyl-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-cyclopropyl-N-(1,4-dioxan-2-ylmethyl)-N-methyl-1,3,4-oxadiazol-2-amine
• 别名: 5-cyclopropyl-N-(1,4-dioxan-2-ylmethyl)-N-methyl-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.44413117
• LogD (pH = 7.4): 0.44413146
• Log P: 0.44413146
• 摩尔折射率: 62.5136 cm^3
• 极化性: 23.106417 Å^3
• 极化表面积: 60.62 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: -0.76
• LOG S: -1.23
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 4