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

• ChemBase编号: 192634
• 分子式: C25H24N2O5S
• 平均质量: 464.53346
• 单一同位素质量: 464.14059288
• SMILES: C(=O)(Nc1c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC)c1sccc1
• Canonical SMILES: COc1cc(Cc2nccc3c2cc(OC)c(c3)OC)c(cc1OC)NC(=O)c1cccs1
• InChI: InChI=1S/C25H24N2O5S/c1-29-20-11-15-7-8-26-19(17(15)13-22(20)31-3)10-16-12-21(30-2)23(32-4)14-18(16)27-25(28)24-6-5-9-33-24/h5-9,11-14H,10H2,1-4H3,(H,27,28)
• InChIKey: XINMGBHRFIRQAL-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}thiophene-2-carboxamide
• IUPAC传统名: N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}thiophene-2-carboxamide

登记号

• PubChem SID: 164248544
• PubChem CID: 1250624

理论计算性质

• Acid pKa: 10.368514
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.5307436
• LogD (pH = 7.4): 4.069093
• Log P: 4.0848413
• 摩尔折射率: 127.9409 cm^3
• 极化性: 49.639153 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