1-[4-(1,2-oxazinan-2-ylmethyl)phenoxy]-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol

• ChemBase编号: 433264
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1ccc(CN2OCCCC2)cc1)O
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1ccc(cc1)CN1CCCCO1
• InChI: InChI=1S/C23H30N2O3/c26-22(17-24-13-11-20-5-1-2-6-21(20)16-24)18-27-23-9-7-19(8-10-23)15-25-12-3-4-14-28-25/h1-2,5-10,22,26H,3-4,11-18H2
• InChIKey: DDXCEMGREODDHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1,2-oxazinan-2-ylmethyl)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-(1,2-oxazinan-2-ylmethyl)phenoxy]propan-2-ol
• 别名: 1-(3,4-dihydro-2(1H)-isoquinolinyl)-3-[4-(1,2-oxazinan-2-ylmethyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078418
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3251674
• LogD (pH = 7.4): 2.098979
• Log P: 2.928505
• 摩尔折射率: 111.4609 cm^3
• 极化性: 43.684227 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.1
• LOG S: -2.84
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7