(4-{[({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)(methyl)amino]methyl}oxan-4-yl)methanol

• ChemBase编号: 399256
• 分子式: C20H31NO4
• 平均质量: 349.46444
• 单一同位素质量: 349.22530848
• SMILES: c1(c(OCC(=C)C)c(OC)ccc1)CN(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(Cc1cccc(c1OCC(=C)C)OC)C
• InChI: InChI=1S/C20H31NO4/c1-16(2)13-25-19-17(6-5-7-18(19)23-4)12-21(3)14-20(15-22)8-10-24-11-9-20/h5-7,22H,1,8-15H2,2-4H3
• InChIKey: SHJOATYRPCJPHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)(methyl)amino]methyl}oxan-4-yl)methanol
• IUPAC传统名: (4-{[({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)(methyl)amino]methyl}oxan-4-yl)methanol
• 别名: (4-{[{3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]benzyl}(methyl)amino]methyl}tetrahydro-2H-pyran-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.06341
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5861193
• LogD (pH = 7.4): 1.1873926
• Log P: 2.0929277
• 摩尔折射率: 100.4381 cm^3
• 极化性: 39.32666 Å^3
• 极化表面积: 51.16 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: 5
• 质子供体: 1
• Log P: 2.31
• LOG S: -2.72
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 9