3,4-dichloro-N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}benzamide

• ChemBase编号: 192268
• 分子式: C27H24Cl2N2O5
• 平均质量: 527.39586
• 单一同位素质量: 526.10622724
• SMILES: C(=O)(Nc1c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: COc1cc(Cc2nccc3c2cc(OC)c(c3)OC)c(cc1OC)NC(=O)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C27H24Cl2N2O5/c1-33-23-11-15-7-8-30-22(18(15)13-25(23)35-3)10-17-12-24(34-2)26(36-4)14-21(17)31-27(32)16-5-6-19(28)20(29)9-16/h5-9,11-14H,10H2,1-4H3,(H,31,32)
• InChIKey: JTKGMBWRADIFBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-dichloro-N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}benzamide
• IUPAC传统名: 3,4-dichloro-N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}benzamide

登记号

• PubChem SID: 164248178
• PubChem CID: 1776392

理论计算性质

• Acid pKa: 11.250649
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.8259335
• LogD (pH = 7.4): 5.36469
• Log P: 5.380049
• 摩尔折射率: 140.6606 cm^3
• 极化性: 54.746414 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds