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

• ChemBase编号: 472798
• 分子式: C27H38N2O3
• 平均质量: 438.60222
• 单一同位素质量: 438.28824309
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1cc(CN(CCC2CCOCC2)C)ccc1)O
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1cccc(c1)CN(CCC1CCOCC1)C
• InChI: InChI=1S/C27H38N2O3/c1-28(13-9-22-11-15-31-16-12-22)18-23-5-4-8-27(17-23)32-21-26(30)20-29-14-10-24-6-2-3-7-25(24)19-29/h2-8,17,22,26,30H,9-16,18-21H2,1H3
• InChIKey: ZIISZPMZSZPJNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.220227
• LogD (pH = 7.4): 0.9908944
• Log P: 3.6980443
• 摩尔折射率: 130.9392 cm^3
• 极化性: 51.06169 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.81
• LOG S: -3.33
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 10