1-(4-methoxyphenyl)-2,2-dimethyl-N-(1,2-oxazol-3-ylmethyl)cyclopropane-1-carboxamide

• ChemBase编号: 419798
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: C1(C(C1)(C)C)(C(=O)NCc1nocc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1(C)C)C(=O)NCc1nocc1
• InChI: InChI=1S/C17H20N2O3/c1-16(2)11-17(16,12-4-6-14(21-3)7-5-12)15(20)18-10-13-8-9-22-19-13/h4-9H,10-11H2,1-3H3,(H,18,20)
• InChIKey: NAAQVRMLGDDEKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-2,2-dimethyl-N-(1,2-oxazol-3-ylmethyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-methoxyphenyl)-2,2-dimethyl-N-(1,2-oxazol-3-ylmethyl)cyclopropane-1-carboxamide
• 别名: N-(isoxazol-3-ylmethyl)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropanecarboxamide

理论计算性质

JChem

• 摩尔折射率: 82.3771 cm^3
• 极化性: 31.797089 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.242412
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2628875
• LogD (pH = 7.4): 2.262887
• Log P: 2.2628875

Provided by Chembridge

• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.71