3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]-N-(2,4-dimethoxyphenyl)propanamide

• ChemBase编号: 218452
• 分子式: C23H29N3O6
• 平均质量: 443.49286
• 单一同位素质量: 443.20563566
• SMILES: N1(C(=O)NCCC(=O)Nc2c(cc(cc2)OC)OC)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(c(c1)OC)NC(=O)CCNC(=O)N1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C23H29N3O6/c1-29-17-5-6-18(19(13-17)30-2)25-22(27)7-9-24-23(28)26-10-8-15-11-20(31-3)21(32-4)12-16(15)14-26/h5-6,11-13H,7-10,14H2,1-4H3,(H,24,28)(H,25,27)
• InChIKey: XZRUCFVAKOAQIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]-N-(2,4-dimethoxyphenyl)propanamide
• IUPAC传统名: 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonylamino)-N-(2,4-dimethoxyphenyl)propanamide

登记号

• PubChem SID: 164274362
• PubChem CID: 16408415

理论计算性质

• Acid pKa: 12.759052
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5901688
• LogD (pH = 7.4): 1.590167
• Log P: 1.5901688
• 摩尔折射率: 120.669 cm^3
• 极化性: 45.74007 Å^3
• 极化表面积: 98.36 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