2-(3-{[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)amino]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 739147
• 分子式: C19H23NO4
• 平均质量: 329.39022
• 单一同位素质量: 329.16270822
• SMILES: O1c2c(CC(NCc3cc(OCCO)ccc3)C1)cccc2OC
• Canonical SMILES: OCCOc1cccc(c1)CNC1COc2c(C1)cccc2OC
• InChI: InChI=1S/C19H23NO4/c1-22-18-7-3-5-15-11-16(13-24-19(15)18)20-12-14-4-2-6-17(10-14)23-9-8-21/h2-7,10,16,20-21H,8-9,11-13H2,1H3
• InChIKey: DWNBQBPBYJDNLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)amino]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(3-{[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)amino]methyl}phenoxy)ethanol
• 别名: 2-(3-{[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)amino]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8110448
• LogD (pH = 7.4): 0.5838137
• Log P: 2.2698553
• 摩尔折射率: 92.0567 cm^3
• 极化性: 36.178375 Å^3
• 极化表面积: 59.95 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: 5
• 质子供体: 2
• Log P: 2.61
• LOG S: -2.6
• 极化表面积: 59.95 Å^2
• 可自由旋转的化学键: 6