3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-[2-(1H-pyrrol-1-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

• ChemBase编号: 225291
• 分子式: C25H27N3O4
• 平均质量: 433.49958
• 单一同位素质量: 433.20015636
• SMILES: N1(C(C(c2c(C1=O)cccc2)C(=O)NCCn1cccc1)c1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1ccc(cc1OC)C1N(C)C(=O)c2c(C1C(=O)NCCn1cccc1)cccc2
• InChI: InChI=1S/C25H27N3O4/c1-27-23(17-10-11-20(31-2)21(16-17)32-3)22(18-8-4-5-9-19(18)25(27)30)24(29)26-12-15-28-13-6-7-14-28/h4-11,13-14,16,22-23H,12,15H2,1-3H3,(H,26,29)
• InChIKey: GNMFDNFIAWKEHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-[2-(1H-pyrrol-1-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-[2-(pyrrol-1-yl)ethyl]-3,4-dihydroisoquinoline-4-carboxamide

登记号

• PubChem SID: 164281201
• PubChem CID: 56763506

理论计算性质

• Acid pKa: 15.209405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6806908
• LogD (pH = 7.4): 2.6806908
• Log P: 2.6806908
• 摩尔折射率: 121.9979 cm^3
• 极化性: 46.61717 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 7
• 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