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

• ChemBase编号: 670478
• 分子式: C25H35N3O3
• 平均质量: 425.5637
• 单一同位素质量: 425.267842
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1c(CNCCN2CCOCC2)cccc1)O
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1ccccc1CNCCN1CCOCC1
• InChI: InChI=1S/C25H35N3O3/c29-24(19-28-11-9-21-5-1-2-7-23(21)18-28)20-31-25-8-4-3-6-22(25)17-26-10-12-27-13-15-30-16-14-27/h1-8,24,26,29H,9-20H2
• InChIKey: FJJPYIABSONMGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 10
• 质子受体: 6
• 质子供体: 2
• Log P: 2.93
• LOG S: -1.48
• 极化表面积: 57.2 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.078399
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.2550497
• LogD (pH = 7.4): 0.122579366
• Log P: 2.3267386
• 摩尔折射率: 124.7666 cm^3
• 极化性: 48.89778 Å^3
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 10