1-(6-hydroxy-1,4-oxazepan-4-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

• ChemBase编号: 726484
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: N1(C(=O)CN2Cc3c(CC2)cccc3)CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C16H22N2O3/c19-15-10-18(7-8-21-12-15)16(20)11-17-6-5-13-3-1-2-4-14(13)9-17/h1-4,15,19H,5-12H2
• InChIKey: ACGOACISUFTDSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-hydroxy-1,4-oxazepan-4-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(6-hydroxy-1,4-oxazepan-4-yl)ethanone
• 别名: 4-(3,4-dihydroisoquinolin-2(1H)-ylacetyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.07893
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.22128
• LogD (pH = 7.4): 0.09655688
• Log P: 0.22408852
• 摩尔折射率: 80.6475 cm^3
• 极化性: 31.257568 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: 0.92
• LOG S: -2.1
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 2