1-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase编号: 853413
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: N1(C(=O)CN2Cc3c(OCC2)cccc3)Cc2c(C(C1)O)cccc2
• Canonical SMILES: O=C(N1CC(O)c2c(C1)cccc2)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H22N2O3/c23-18-13-22(12-15-5-1-3-7-17(15)18)20(24)14-21-9-10-25-19-8-4-2-6-16(19)11-21/h1-8,18,23H,9-14H2
• InChIKey: OLMRURXPZRVPSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC传统名: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
• 别名: 2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylacetyl)-1,2,3,4-tetrahydroisoquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 14.034607
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6275703
• LogD (pH = 7.4): 1.5106915
• Log P: 1.5492047
• 摩尔折射率: 95.9248 cm^3
• 极化性: 37.213825 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -2.87
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 2