N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N,5-dimethyl-1,3,4-oxadiazole-2-carboxamide

• ChemBase编号: 546299
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: C1(C(C1)(C)C)(CN(C(=O)c1nnc(o1)C)C)c1ccccc1
• Canonical SMILES: Cc1nnc(o1)C(=O)N(CC1(CC1(C)C)c1ccccc1)C
• InChI: InChI=1S/C17H21N3O2/c1-12-18-19-14(22-12)15(21)20(4)11-17(10-16(17,2)3)13-8-6-5-7-9-13/h5-9H,10-11H2,1-4H3
• InChIKey: KSAIMENDBZNMHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6327358
• LogD (pH = 7.4): 1.6327358
• Log P: 1.6327358
• 摩尔折射率: 85.2321 cm^3
• 极化性: 31.81159 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.65
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4