6-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 227325
• 分子式: C20H20N2O5
• 平均质量: 368.3832
• 单一同位素质量: 368.13722175
• SMILES: N1(C(=O)c2cc3NC(=O)COc3cc2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)c1ccc2c(c1)NC(=O)CO2
• InChI: InChI=1S/C20H20N2O5/c1-25-17-8-12-5-6-22(10-14(12)9-18(17)26-2)20(24)13-3-4-16-15(7-13)21-19(23)11-27-16/h3-4,7-9H,5-6,10-11H2,1-2H3,(H,21,23)
• InChIKey: NAPNBQHKFCWUBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,4-dihydro-1,4-benzoxazin-3-one

登记号

• PubChem SID: 164283235
• PubChem CID: 71754453

理论计算性质

• Acid pKa: 11.4667425
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5016247
• LogD (pH = 7.4): 1.50159
• Log P: 1.5016254
• 摩尔折射率: 100.5455 cm^3
• 极化性: 37.449856 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 3
• 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