(2H-1,3-benzodioxol-5-ylmethyl)({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine

• ChemBase编号: 437737
• 分子式: C19H21NO3
• 平均质量: 311.37494
• 单一同位素质量: 311.15214354
• SMILES: c12c(OCO1)ccc(c2)CNCc1cc(OCC(=C)C)ccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)CNCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H21NO3/c1-14(2)12-21-17-5-3-4-15(8-17)10-20-11-16-6-7-18-19(9-16)23-13-22-18/h3-9,20H,1,10-13H2,2H3
• InChIKey: DWPAJGIMVMDLQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2H-1,3-benzodioxol-5-ylmethyl)({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine
• IUPAC传统名: (2H-1,3-benzodioxol-5-ylmethyl)({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine
• 别名: (1,3-benzodioxol-5-ylmethyl){3-[(2-methylprop-2-en-1-yl)oxy]benzyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.77780217
• LogD (pH = 7.4): 2.3822849
• Log P: 3.6962411
• 摩尔折射率: 89.5934 cm^3
• 极化性: 35.395924 Å^3
• 极化表面积: 39.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.33
• LOG S: -3.3
• 极化表面积: 39.72 Å^2
• 可自由旋转的化学键: 7