3-(2H-1,3-benzodioxol-5-yl)-1-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase编号: 735042
• 分子式: C19H19NO4
• 平均质量: 325.35846
• 单一同位素质量: 325.13140809
• SMILES: N1(C(=O)CCc2cc3c(OCO3)cc2)Cc2c(C(C1)O)cccc2
• Canonical SMILES: O=C(N1CC(O)c2c(C1)cccc2)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H19NO4/c21-16-11-20(10-14-3-1-2-4-15(14)16)19(22)8-6-13-5-7-17-18(9-13)24-12-23-17/h1-5,7,9,16,21H,6,8,10-12H2
• InChIKey: CNKCJQQWUHPQOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-yl)-1-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-yl)-1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
• 别名: 2-[3-(1,3-benzodioxol-5-yl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.32
• LOG S: -3.6
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4

JChem

• LogD (pH = 5.5): 2.1645713
• LogD (pH = 7.4): 2.164571
• Log P: 2.1645713
• 摩尔折射率: 88.4788 cm^3
• 极化性: 34.52872 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.034677
• 质子受体: 4
• 质子供体: 1