6,7-dimethoxy-3-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 221774
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CC(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H21N3O4/c1-27-18-9-16-17(10-19(18)28-2)22-13-24(21(16)26)12-20(25)23-8-7-14-5-3-4-6-15(14)11-23/h3-6,9-10,13H,7-8,11-12H2,1-2H3
• InChIKey: LPAUFEVDBJJQDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-3-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6,7-dimethoxyquinazolin-4-one

登记号

• PubChem SID: 164277684
• PubChem CID: 29148220

理论计算性质

• Acid pKa: 16.189156
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5153155
• LogD (pH = 7.4): 1.5158232
• Log P: 1.5158298
• 摩尔折射率: 106.3449 cm^3
• 极化性: 39.3163 Å^3
• 极化表面积: 71.44 Å^2
• 可自由旋转的化学键: 4
• 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