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

• ChemBase编号: 732133
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: c1(oc(nn1)C1CC1)N(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: CN(c1nnc(o1)C1CC1)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C15H17N3O3/c1-18(15-17-16-14(21-15)10-6-7-10)8-11-9-19-12-4-2-3-5-13(12)20-11/h2-5,10-11H,6-9H2,1H3
• InChIKey: NHDMCJSIGKPMBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-1,3,4-oxadiazol-2-amine
• 别名: 5-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-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): 2.0244606
• LogD (pH = 7.4): 2.0244608
• Log P: 2.0244608
• 摩尔折射率: 77.442 cm^3
• 极化性: 28.925802 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: 1.11
• LOG S: -3.6
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 4