6-[2-({6-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-4-oxo-4H-pyran-3-yl}oxy)acetyl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 225494
• 分子式: C28H28N2O8
• 平均质量: 520.53052
• 单一同位素质量: 520.18456587
• SMILES: N1(c2cc(C(=O)COc3c(=O)cc(oc3)CN3Cc4c(cc(c(c4)OC)OC)CC3)ccc2OCC1=O)C
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)Cc1occ(c(=O)c1)OCC(=O)c1ccc2c(c1)N(C)C(=O)CO2
• InChI: InChI=1S/C28H28N2O8/c1-29-21-8-18(4-5-24(21)38-16-28(29)33)23(32)14-37-27-15-36-20(11-22(27)31)13-30-7-6-17-9-25(34-2)26(35-3)10-19(17)12-30/h4-5,8-11,15H,6-7,12-14,16H2,1-3H3
• InChIKey: RRIPOVZXENAFHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-({6-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-4-oxo-4H-pyran-3-yl}oxy)acetyl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 6-[2-({6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxopyran-3-yl}oxy)acetyl]-4-methyl-2H-1,4-benzoxazin-3-one

登记号

• PubChem SID: 164281404
• PubChem CID: 56763687

理论计算性质

• Acid pKa: 16.150951
• 质子受体: 9
• 质子供体: 0
• LogD (pH = 5.5): 1.5174711
• LogD (pH = 7.4): 1.6458585
• Log P: 1.6477675
• 摩尔折射率: 140.377 cm^3
• 极化性: 52.95668 Å^3
• 极化表面积: 103.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds