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

• ChemBase编号: 650028
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: C1(C(C1)(C)C)(CN(c1oc(nn1)C1CC1)C)c1ccccc1
• Canonical SMILES: CN(c1nnc(o1)C1CC1)CC1(CC1(C)C)c1ccccc1
• InChI: InChI=1S/C18H23N3O/c1-17(2)11-18(17,14-7-5-4-6-8-14)12-21(3)16-20-19-15(22-16)13-9-10-13/h4-8,13H,9-12H2,1-3H3
• InChIKey: CJDFZQZRJXKAQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5292883
• LogD (pH = 7.4): 3.5292888
• Log P: 3.5292888
• 摩尔折射率: 88.1842 cm^3
• 极化性: 32.96599 Å^3
• 极化表面积: 42.16 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: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -5.55
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5