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

• ChemBase编号: 217983
• 分子式: C28H31N3O5
• 平均质量: 489.56284
• 单一同位素质量: 489.22637111
• SMILES: N1(C(c2c(cc(c(c2)OC)OC)CC1)c1ccc(cc1)OC)C(=O)NCCC(=O)Nc1ccccc1
• Canonical SMILES: COc1ccc(cc1)C1N(CCc2c1cc(OC)c(c2)OC)C(=O)NCCC(=O)Nc1ccccc1
• InChI: InChI=1S/C28H31N3O5/c1-34-22-11-9-19(10-12-22)27-23-18-25(36-3)24(35-2)17-20(23)14-16-31(27)28(33)29-15-13-26(32)30-21-7-5-4-6-8-21/h4-12,17-18,27H,13-16H2,1-3H3,(H,29,33)(H,30,32)
• InChIKey: CMTXHUMOJVGJQI-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-phenylpropanamide
• IUPAC传统名: 3-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbonylamino]-N-phenylpropanamide

登记号

• PubChem SID: 164273893
• PubChem CID: 16407970

理论计算性质

• Acid pKa: 14.067285
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5320802
• LogD (pH = 7.4): 3.5320802
• Log P: 3.5320802
• 摩尔折射率: 138.4886 cm^3
• 极化性: 52.76721 Å^3
• 极化表面积: 89.13 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