3-{[6,7-dimethoxy-1-(4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]amino}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase编号: 217905
• 分子式: C25H28N4O5S
• 平均质量: 496.57862
• 单一同位素质量: 496.17804102
• SMILES: N1(C(c2c(cc(c(c2)OC)OC)CC1)c1ccc(cc1)OC)C(=O)NCCC(=O)Nc1nccs1
• Canonical SMILES: COc1ccc(cc1)C1N(CCc2c1cc(OC)c(c2)OC)C(=O)NCCC(=O)Nc1nccs1
• InChI: InChI=1S/C25H28N4O5S/c1-32-18-6-4-16(5-7-18)23-19-15-21(34-3)20(33-2)14-17(19)9-12-29(23)25(31)27-10-8-22(30)28-24-26-11-13-35-24/h4-7,11,13-15,23H,8-10,12H2,1-3H3,(H,27,31)(H,26,28,30)
• InChIKey: NPFJTNGSXAFDDJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273815
• PubChem CID: 16407894

理论计算性质

• Acid pKa: 10.768746
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.8751197
• LogD (pH = 7.4): 2.8749466
• Log P: 2.875123
• 摩尔折射率: 133.1703 cm^3
• 极化性: 50.606907 Å^3
• 极化表面积: 102.02 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