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

• ChemBase编号: 865631
• 分子式: C25H36N2O3
• 平均质量: 412.56494
• 单一同位素质量: 412.27259302
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1ccc(CN(C(C)C)CCOC)cc1)O
• Canonical SMILES: COCCN(C(C)C)Cc1ccc(cc1)OCC(CN1CCc2c(C1)cccc2)O
• InChI: InChI=1S/C25H36N2O3/c1-20(2)27(14-15-29-3)16-21-8-10-25(11-9-21)30-19-24(28)18-26-13-12-22-6-4-5-7-23(22)17-26/h4-11,20,24,28H,12-19H2,1-3H3
• InChIKey: ZFTRMVDABDFFNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078422
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1943474
• LogD (pH = 7.4): 1.1468738
• Log P: 3.63605
• 摩尔折射率: 123.1786 cm^3
• 极化性: 48.106823 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.98
• LOG S: -2.54
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 9