2-[({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]-1-phenylethan-1-ol

• ChemBase编号: 585289
• 分子式: C20H25NO3
• 平均质量: 327.4174
• 单一同位素质量: 327.18344367
• SMILES: c1(OCC(=C)C)c(CNCC(c2ccccc2)O)cccc1OC
• Canonical SMILES: COc1cccc(c1OCC(=C)C)CNCC(c1ccccc1)O
• InChI: InChI=1S/C20H25NO3/c1-15(2)14-24-20-17(10-7-11-19(20)23-3)12-21-13-18(22)16-8-5-4-6-9-16/h4-11,18,21-22H,1,12-14H2,2-3H3
• InChIKey: DSURMTJANOILBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]-1-phenylethan-1-ol
• IUPAC传统名: 2-[({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]-1-phenylethanol
• 别名: 2-({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]benzyl}amino)-1-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.12
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.45425886
• LogD (pH = 7.4): 2.1150126
• Log P: 3.2850013
• 摩尔折射率: 96.2522 cm^3
• 极化性: 37.9191 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.32
• LOG S: -3.41
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 9