6-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 753039
• 分子式: C15H22N2O2
• 平均质量: 262.34738
• 单一同位素质量: 262.16812795
• SMILES: N1(Cc2c(CC1)cccc2)CC1(O)CNCCOC1
• Canonical SMILES: OC1(CNCCOC1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C15H22N2O2/c18-15(10-16-6-8-19-12-15)11-17-7-5-13-3-1-2-4-14(13)9-17/h1-4,16,18H,5-12H2
• InChIKey: LFFYLJJRRBAPKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 6-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.292353
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.2532587
• LogD (pH = 7.4): -1.5379547
• Log P: 0.665061
• 摩尔折射率: 75.5613 cm^3
• 极化性: 29.72758 Å^3
• 极化表面积: 44.73 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: 2
• Log P: 1.25
• LOG S: -0.08
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 2