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

• ChemBase编号: 218323
• 分子式: C22H27N3O5
• 平均质量: 413.46688
• 单一同位素质量: 413.19507098
• SMILES: N1(C(=O)NCCC(=O)Nc2cc(OC)ccc2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCNC(=O)N1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C22H27N3O5/c1-28-18-6-4-5-17(13-18)24-21(26)7-9-23-22(27)25-10-8-15-11-19(29-2)20(30-3)12-16(15)14-25/h4-6,11-13H,7-10,14H2,1-3H3,(H,23,27)(H,24,26)
• InChIKey: ISLQAPOLFBEFLU-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-(3-methoxyphenyl)propanamide
• IUPAC传统名: 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonylamino)-N-(3-methoxyphenyl)propanamide

登记号

• PubChem SID: 164274233
• PubChem CID: 16408294

理论计算性质

• Acid pKa: 13.693033
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.74784
• LogD (pH = 7.4): 1.7478399
• Log P: 1.74784
• 摩尔折射率: 114.2058 cm^3
• 极化性: 43.20189 Å^3
• 极化表面积: 89.13 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