N-[(2-methyloxolan-2-yl)methyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 772281
• 分子式: C17H23NO3
• 平均质量: 289.36942
• 单一同位素质量: 289.1677936
• SMILES: C(=O)(NCC1(OCCC1)C)c1cc(OCC(=C)C)ccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)NCC1(C)CCCO1
• InChI: InChI=1S/C17H23NO3/c1-13(2)11-20-15-7-4-6-14(10-15)16(19)18-12-17(3)8-5-9-21-17/h4,6-7,10H,1,5,8-9,11-12H2,2-3H3,(H,18,19)
• InChIKey: HTOMQQPPNHRKGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methyloxolan-2-yl)methyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-[(2-methyloxolan-2-yl)methyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: 3-[(2-methylprop-2-en-1-yl)oxy]-N-[(2-methyltetrahydrofuran-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.56093
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5636675
• LogD (pH = 7.4): 2.5636678
• Log P: 2.5636678
• 摩尔折射率: 82.8339 cm^3
• 极化性: 31.97164 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: 3.4
• LOG S: -4.21
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 6