1-(3-{[(oxan-4-yl)amino]methyl}phenoxy)-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol

• ChemBase编号: 849360
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1cc(CNC2CCOCC2)ccc1)O
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1cccc(c1)CNC1CCOCC1
• InChI: InChI=1S/C24H32N2O3/c27-23(17-26-11-8-20-5-1-2-6-21(20)16-26)18-29-24-7-3-4-19(14-24)15-25-22-9-12-28-13-10-22/h1-7,14,22-23,25,27H,8-13,15-18H2
• InChIKey: DUHOQBOHBJTLMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[(oxan-4-yl)amino]methyl}phenoxy)-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol
• IUPAC传统名: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-{3-[(oxan-4-ylamino)methyl]phenoxy}propan-2-ol
• 别名: 1-(3,4-dihydro-2(1H)-isoquinolinyl)-3-{3-[(tetrahydro-2H-pyran-4-ylamino)methyl]phenoxy}-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078434
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3028135
• LogD (pH = 7.4): -0.5566578
• Log P: 2.4877806
• 摩尔折射率: 116.1485 cm^3
• 极化性: 45.52859 Å^3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.2
• LOG S: -2.79
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 8