6-[2-(3-methoxyphenoxy)ethyl]-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 423451
• 分子式: C18H17NO3
• 平均质量: 295.33248
• 单一同位素质量: 295.12084341
• SMILES: c1(=O)c2c(cc[nH]1)cc(cc2)CCOc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OCCc1ccc2c(c1)cc[nH]c2=O
• InChI: InChI=1S/C18H17NO3/c1-21-15-3-2-4-16(12-15)22-10-8-13-5-6-17-14(11-13)7-9-19-18(17)20/h2-7,9,11-12H,8,10H2,1H3,(H,19,20)
• InChIKey: KICPZUBSPVUZKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(3-methoxyphenoxy)ethyl]-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 6-[2-(3-methoxyphenoxy)ethyl]-2H-isoquinolin-1-one
• 别名: 6-[2-(3-methoxyphenoxy)ethyl]isoquinolin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 12.807673
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0220215
• LogD (pH = 7.4): 3.02202
• Log P: 3.0220215
• 摩尔折射率: 85.7298 cm^3
• 极化性: 32.33519 Å^3
• 极化表面积: 47.56 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: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.69
• 极化表面积: 51.32 Å^2
• 可自由旋转的化学键: 5