1-(4-methoxyphenyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]cyclopropane-1-carboxamide

• ChemBase编号: 844153
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: C1(C(=O)N(C(c2nocc2)C)C)(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1)C(=O)N(C(c1nocc1)C)C
• InChI: InChI=1S/C17H20N2O3/c1-12(15-8-11-22-18-15)19(2)16(20)17(9-10-17)13-4-6-14(21-3)7-5-13/h4-8,11-12H,9-10H2,1-3H3
• InChIKey: RPLRECXBTILFDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-methoxyphenyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]cyclopropane-1-carboxamide
• 别名: N-(1-isoxazol-3-ylethyl)-1-(4-methoxyphenyl)-N-methylcyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4682615
• LogD (pH = 7.4): 2.4682617
• Log P: 2.4682617
• 摩尔折射率: 82.744 cm^3
• 极化性: 31.796846 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.38
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5