2-[({4-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]phenyl}methyl)amino]ethan-1-ol

• ChemBase编号: 553794
• 分子式: C20H25NO3
• 平均质量: 327.4174
• 单一同位素质量: 327.18344367
• SMILES: c12OCC(Cc1ccc(c2)OC)Cc1ccc(cc1)CNCCO
• Canonical SMILES: OCCNCc1ccc(cc1)CC1COc2c(C1)ccc(c2)OC
• InChI: InChI=1S/C20H25NO3/c1-23-19-7-6-18-11-17(14-24-20(18)12-19)10-15-2-4-16(5-3-15)13-21-8-9-22/h2-7,12,17,21-22H,8-11,13-14H2,1H3
• InChIKey: QPTDAJXIHXEFNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({4-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]phenyl}methyl)amino]ethan-1-ol
• IUPAC传统名: 2-[({4-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]phenyl}methyl)amino]ethanol
• 别名: 2-({4-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]benzyl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.601632
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.16119206
• LogD (pH = 7.4): 1.1519961
• Log P: 2.9539528
• 摩尔折射率: 95.6029 cm^3
• 极化性: 37.269993 Å^3
• 极化表面积: 50.72 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: 2
• Log P: 3.48
• LOG S: -3.55
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 7