5-cyclopropyl-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1,3,4-oxadiazol-2-amine

• ChemBase编号: 838146
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: c1(oc(nn1)C1CC1)N(Cc1noc2c1CCCC2)C
• Canonical SMILES: CN(c1nnc(o1)C1CC1)Cc1noc2c1CCCC2
• InChI: InChI=1S/C14H18N4O2/c1-18(14-16-15-13(19-14)9-6-7-9)8-11-10-4-2-3-5-12(10)20-17-11/h9H,2-8H2,1H3
• InChIKey: XFLJVGVNBHLMOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-cyclopropyl-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1,3,4-oxadiazol-2-amine
• 别名: 5-cyclopropyl-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0366774
• LogD (pH = 7.4): 2.0366786
• Log P: 2.0366786
• 摩尔折射率: 75.7715 cm^3
• 极化性: 27.107868 Å^3
• 极化表面积: 68.19 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: 0.85
• LOG S: -3.48
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 4