4-[(2-methylprop-2-en-1-yl)oxy]-N-(oxan-2-ylmethyl)benzamide

• ChemBase编号: 716896
• 分子式: C17H23NO3
• 平均质量: 289.36942
• 单一同位素质量: 289.1677936
• SMILES: C(=O)(NCC1OCCCC1)c1ccc(OCC(=C)C)cc1
• Canonical SMILES: CC(=C)COc1ccc(cc1)C(=O)NCC1CCCCO1
• InChI: InChI=1S/C17H23NO3/c1-13(2)12-21-15-8-6-14(7-9-15)17(19)18-11-16-5-3-4-10-20-16/h6-9,16H,1,3-5,10-12H2,2H3,(H,18,19)
• InChIKey: AYMXXXUOLORZRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylprop-2-en-1-yl)oxy]-N-(oxan-2-ylmethyl)benzamide
• IUPAC传统名: 4-[(2-methylprop-2-en-1-yl)oxy]-N-(oxan-2-ylmethyl)benzamide
• 别名: 4-[(2-methylprop-2-en-1-yl)oxy]-N-(tetrahydro-2H-pyran-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.026467
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7276595
• LogD (pH = 7.4): 2.7276597
• Log P: 2.7276597
• 摩尔折射率: 82.7967 cm^3
• 极化性: 31.971031 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.13
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 6