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

• ChemBase编号: 512060
• 分子式: C15H16F3NO3
• 平均质量: 315.2876496
• 单一同位素质量: 315.10822804
• SMILES: c1(=O)c2c(ccn1CCCC(F)(F)F)c(c(cc2)OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1ccn(c2=O)CCCC(F)(F)F
• InChI: InChI=1S/C15H16F3NO3/c1-21-12-5-4-11-10(13(12)22-2)6-9-19(14(11)20)8-3-7-15(16,17)18/h4-6,9H,3,7-8H2,1-2H3
• InChIKey: FNXPNHORYVQGML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7466238
• LogD (pH = 7.4): 2.7466238
• Log P: 2.7466238
• 摩尔折射率: 75.9158 cm^3
• 极化性: 27.714085 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.21
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 6