2-(3-hydroxypropyl)-5,6-dimethoxy-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 359106
• 分子式: C14H17NO4
• 平均质量: 263.28908
• 单一同位素质量: 263.11575803
• SMILES: c1(=O)c2c(ccn1CCCO)c(c(cc2)OC)OC
• Canonical SMILES: OCCCn1ccc2c(c1=O)ccc(c2OC)OC
• InChI: InChI=1S/C14H17NO4/c1-18-12-5-4-11-10(13(12)19-2)6-8-15(14(11)17)7-3-9-16/h4-6,8,16H,3,7,9H2,1-2H3
• InChIKey: GULUOIWSCSOPHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypropyl)-5,6-dimethoxy-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 2-(3-hydroxypropyl)-5,6-dimethoxyisoquinolin-1-one
• 别名: 2-(3-hydroxypropyl)-5,6-dimethoxyisoquinolin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 15.9318075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.602421
• LogD (pH = 7.4): 0.602421
• Log P: 0.602421
• 摩尔折射率: 72.4166 cm^3
• 极化性: 27.152658 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -2.43
• 极化表面积: 60.69 Å^2
• 可自由旋转的化学键: 5