N-(2H-1,3-benzodioxol-5-ylmethyl)-N-methyl-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 325068
• 分子式: C20H21NO4
• 平均质量: 339.38504
• 单一同位素质量: 339.14705816
• SMILES: C(=O)(N(Cc1cc2c(OCO2)cc1)C)c1cc(OCC(=C)C)ccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)N(Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H21NO4/c1-14(2)12-23-17-6-4-5-16(10-17)20(22)21(3)11-15-7-8-18-19(9-15)25-13-24-18/h4-10H,1,11-13H2,2-3H3
• InChIKey: XASWPIXBMMOFEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-methyl-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-methyl-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4358845
• LogD (pH = 7.4): 3.4358847
• Log P: 3.4358847
• 摩尔折射率: 95.2172 cm^3
• 极化性: 36.697216 Å^3
• 极化表面积: 48.0 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: 4
• 质子供体: 0
• Log P: 3.75
• LOG S: -4.88
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6