N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 540214
• 分子式: C21H23NO3
• 平均质量: 337.41222
• 单一同位素质量: 337.1677936
• SMILES: c1(C(=O)NCC2c3c(CCO2)cccc3)c(OCC(=C)C)cccc1
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C21H23NO3/c1-15(2)14-25-19-10-6-5-9-18(19)21(23)22-13-20-17-8-4-3-7-16(17)11-12-24-20/h3-10,20H,1,11-14H2,2H3,(H,22,23)
• InChIKey: PNJZIHOBUYWUID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.095184
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6416552
• LogD (pH = 7.4): 3.6416552
• Log P: 3.6416552
• 摩尔折射率: 98.5769 cm^3
• 极化性: 37.802826 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: 3.9
• LOG S: -4.99
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 6