N-{[1-(methoxymethyl)cyclopropyl]methyl}-2-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 821226
• 分子式: C17H23NO3
• 平均质量: 289.36942
• 单一同位素质量: 289.1677936
• SMILES: C1(CC1)(CNC(=O)c1c(OCC(=C)C)cccc1)COC
• Canonical SMILES: COCC1(CNC(=O)c2ccccc2OCC(=C)C)CC1
• InChI: InChI=1S/C17H23NO3/c1-13(2)10-21-15-7-5-4-6-14(15)16(19)18-11-17(8-9-17)12-20-3/h4-7H,1,8-12H2,2-3H3,(H,18,19)
• InChIKey: DVWWVMSKAXWIJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(methoxymethyl)cyclopropyl]methyl}-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-{[1-(methoxymethyl)cyclopropyl]methyl}-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-{[1-(methoxymethyl)cyclopropyl]methyl}-2-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.127025
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3854353
• LogD (pH = 7.4): 2.3854353
• Log P: 2.3854356
• 摩尔折射率: 82.807 cm^3
• 极化性: 31.973757 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -3.85
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 8