N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-4-fluorobenzamide

• ChemBase编号: 191559
• 分子式: C27H25FN2O5
• 平均质量: 476.4962032
• 单一同位素质量: 476.17475013
• SMILES: c1(NC(=O)c2ccc(cc2)F)c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC
• Canonical SMILES: COc1cc(Cc2nccc3c2cc(OC)c(c3)OC)c(cc1OC)NC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C27H25FN2O5/c1-32-23-12-17-9-10-29-22(20(17)14-25(23)34-3)11-18-13-24(33-2)26(35-4)15-21(18)30-27(31)16-5-7-19(28)8-6-16/h5-10,12-15H,11H2,1-4H3,(H,30,31)
• InChIKey: WFRRYCNIPMWKJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-4-fluorobenzamide
• IUPAC传统名: N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-4-fluorobenzamide

登记号

• PubChem SID: 164247469
• PubChem CID: 1517076

理论计算性质

• Acid pKa: 11.449841
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.7605462
• LogD (pH = 7.4): 4.2993245
• Log P: 4.314662
• 摩尔折射率: 131.2674 cm^3
• 极化性: 50.62031 Å^3
• 极化表面积: 78.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds