2-(4-hydroxybutyl)-5,6-dimethoxy-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 826581
• 分子式: C15H19NO4
• 平均质量: 277.31566
• 单一同位素质量: 277.13140809
• SMILES: c1(=O)c2c(ccn1CCCCO)c(c(cc2)OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1ccn(c2=O)CCCCO
• InChI: InChI=1S/C15H19NO4/c1-19-13-6-5-12-11(14(13)20-2)7-9-16(15(12)18)8-3-4-10-17/h5-7,9,17H,3-4,8,10H2,1-2H3
• InChIKey: HEQNMRWOOXLXMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-hydroxybutyl)-5,6-dimethoxy-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 2-(4-hydroxybutyl)-5,6-dimethoxyisoquinolin-1-one
• 别名: 2-(4-hydroxybutyl)-5,6-dimethoxyisoquinolin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 15.972525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1197836
• LogD (pH = 7.4): 1.1197836
• Log P: 1.1197836
• 摩尔折射率: 77.0612 cm^3
• 极化性: 28.98753 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -2.79
• 极化表面积: 60.69 Å^2
• 可自由旋转的化学键: 6