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

• ChemBase编号: 328109
• 分子式: C25H30N2O3
• 平均质量: 406.5173
• 单一同位素质量: 406.22564283
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1c(CNCCc2occc2)cccc1)O
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1ccccc1CNCCc1ccco1
• InChI: InChI=1S/C25H30N2O3/c28-23(18-27-14-12-20-6-1-2-8-22(20)17-27)19-30-25-10-4-3-7-21(25)16-26-13-11-24-9-5-15-29-24/h1-10,15,23,26,28H,11-14,16-19H2
• InChIKey: CFYOFHZDULAGCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0784
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.222244
• LogD (pH = 7.4): 1.0659219
• Log P: 3.371274
• 摩尔折射率: 119.5419 cm^3
• 极化性: 46.423233 Å^3
• 极化表面积: 57.87 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: 2
• Log P: 3.84
• LOG S: -3.49
• 极化表面积: 57.87 Å^2
• 可自由旋转的化学键: 10