1-(3,4-dihydro-2H-1-benzopyran-2-yl)-2-{[2-(3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxyethyl]amino}ethan-1-ol

• ChemBase编号: 167191
• 分子式: C22H27NO4
• 平均质量: 369.45408
• 单一同位素质量: 369.19400835
• SMILES: c1cccc2c1OC(CC2)C(CNCC(C1CCc2c(O1)cccc2)O)O
• Canonical SMILES: OC(C1CCc2c(O1)cccc2)CNCC(C1CCc2c(O1)cccc2)O
• InChI: InChI=1S/C22H27NO4/c24-17(21-11-9-15-5-1-3-7-19(15)26-21)13-23-14-18(25)22-12-10-16-6-2-4-8-20(16)27-22/h1-8,17-18,21-25H,9-14H2
• InChIKey: QSCYKSXNGYFRFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydro-2H-1-benzopyran-2-yl)-2-{[2-(3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxyethyl]amino}ethan-1-ol
• IUPAC传统名: 1-(3,4-dihydro-2H-1-benzopyran-2-yl)-2-{[2-(3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxyethyl]amino}ethanol
• 别名: α,α'-[Iminobis(methylene)]bis[3,4-dihydro-2H-1-benzopyran-2-methanol; 2,2’-Azanediylbis(1-chroman-2-yl)ethanol; Didefluoro Nebivolol(Mixture of Diastereomers)

登记号

• CAS号: 129101-33-3
• PubChem SID: 162261324
• PubChem CID: 130480

理论计算性质

• Acid pKa: 13.520145
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.08882274
• LogD (pH = 7.4): 1.4200202
• Log P: 2.9229994
• 摩尔折射率: 102.8844 cm^3
• 极化性: 40.84461 Å^3
• 极化表面积: 70.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D439380

Nebivolol (N387900) impurity as antihypertensive potentiator.