N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}azetidine-1-carboxamide

• ChemBase编号: 418649
• 分子式: C14H18N2O2
• 平均质量: 246.30492
• 单一同位素质量: 246.13682783
• SMILES: C(=O)(Nc1c(OCC(=C)C)cccc1)N1CCC1
• Canonical SMILES: CC(=C)COc1ccccc1NC(=O)N1CCC1
• InChI: InChI=1S/C14H18N2O2/c1-11(2)10-18-13-7-4-3-6-12(13)15-14(17)16-8-5-9-16/h3-4,6-7H,1,5,8-10H2,2H3,(H,15,17)
• InChIKey: GUZDRQRYZDXIRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}azetidine-1-carboxamide
• IUPAC传统名: N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}azetidine-1-carboxamide
• 别名: N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.869793
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0301373
• LogD (pH = 7.4): 2.0301235
• Log P: 2.0301373
• 摩尔折射率: 72.1954 cm^3
• 极化性: 27.097303 Å^3
• 极化表面积: 41.57 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: 2
• 质子供体: 1
• Log P: 2.04
• LOG S: -2.74
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4