3-[6-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-6-oxohexyl]-1,2,3,4-tetrahydroquinazoline-2,4-dione

• ChemBase编号: 222145
• 分子式: C25H29N3O5
• 平均质量: 451.51486
• 单一同位素质量: 451.21072104
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CCCCCC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)CCCCCn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C25H29N3O5/c1-32-21-14-17-11-13-27(16-18(17)15-22(21)33-2)23(29)10-4-3-7-12-28-24(30)19-8-5-6-9-20(19)26-25(28)31/h5-6,8-9,14-15H,3-4,7,10-13,16H2,1-2H3,(H,26,31)
• InChIKey: JDSNAQVGEGFAMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[6-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-6-oxohexyl]-1,2,3,4-tetrahydroquinazoline-2,4-dione
• IUPAC传统名: 3-[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexyl]-1H-quinazoline-2,4-dione

登记号

• PubChem SID: 164278055
• PubChem CID: 39377701

理论计算性质

• Acid pKa: 11.429202
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6028454
• LogD (pH = 7.4): 3.6028082
• Log P: 3.6028469
• 摩尔折射率: 125.878 cm^3
• 极化性: 47.176178 Å^3
• 极化表面积: 88.18 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