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

• ChemBase编号: 402621
• 分子式: C25H34N2O3
• 平均质量: 410.54906
• 单一同位素质量: 410.25694296
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1cc(CNCC2CCOCC2)ccc1)O
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1cccc(c1)CNCC1CCOCC1
• InChI: InChI=1S/C25H34N2O3/c28-24(18-27-11-8-22-5-1-2-6-23(22)17-27)19-30-25-7-3-4-21(14-25)16-26-15-20-9-12-29-13-10-20/h1-7,14,20,24,26,28H,8-13,15-19H2
• InChIKey: OUNXUNYDCFZVAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078449
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8653474
• LogD (pH = 7.4): -0.34419668
• Log P: 2.9483814
• 摩尔折射率: 120.9665 cm^3
• 极化性: 47.372776 Å^3
• 极化表面积: 53.96 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: 2
• Log P: 2.82
• LOG S: -3.18
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 9