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

• ChemBase编号: 217718
• 分子式: C20H25N3O5
• 平均质量: 387.4296
• 单一同位素质量: 387.17942092
• SMILES: N1(C(=O)NCCC(=O)NCc2occc2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)NCCC(=O)NCc1ccco1
• InChI: InChI=1S/C20H25N3O5/c1-26-17-10-14-6-8-23(13-15(14)11-18(17)27-2)20(25)21-7-5-19(24)22-12-16-4-3-9-28-16/h3-4,9-11H,5-8,12-13H2,1-2H3,(H,21,25)(H,22,24)
• InChIKey: ALPUNALELISXRJ-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-(furan-2-ylmethyl)propanamide
• IUPAC传统名: 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonylamino)-N-(furan-2-ylmethyl)propanamide

登记号

• PubChem SID: 164273628
• PubChem CID: 16407715

理论计算性质

• Acid pKa: 13.464373
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6726626
• LogD (pH = 7.4): 0.6726624
• Log P: 0.6726627
• 摩尔折射率: 103.1877 cm^3
• 极化性: 39.42986 Å^3
• 极化表面积: 93.04 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