N-{[1-(hydroxymethyl)cyclobutyl]methyl}-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 862819
• 分子式: C17H23NO3
• 平均质量: 289.36942
• 单一同位素质量: 289.1677936
• SMILES: C(=O)(NCC1(CO)CCC1)c1cc(OCC(=C)C)ccc1
• Canonical SMILES: OCC1(CCC1)CNC(=O)c1cccc(c1)OCC(=C)C
• InChI: InChI=1S/C17H23NO3/c1-13(2)10-21-15-6-3-5-14(9-15)16(20)18-11-17(12-19)7-4-8-17/h3,5-6,9,19H,1,4,7-8,10-12H2,2H3,(H,18,20)
• InChIKey: ULMCCQGOMNRDSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(hydroxymethyl)cyclobutyl]methyl}-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-{[1-(hydroxymethyl)cyclobutyl]methyl}-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-{[1-(hydroxymethyl)cyclobutyl]methyl}-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.467369
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1868775
• LogD (pH = 7.4): 2.1868775
• Log P: 2.1868777
• 摩尔折射率: 82.6568 cm^3
• 极化性: 31.899265 Å^3
• 极化表面积: 58.56 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2
• Log P: 2.99
• LOG S: -3.86
• 极化表面积: 58.56 Å^2