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

• ChemBase编号: 221435
• 分子式: C23H25N3O6
• 平均质量: 439.4611
• 单一同位素质量: 439.17433554
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)Cn1cnc2c(c1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C23H25N3O6/c1-29-18-7-14-5-6-25(11-15(14)8-19(18)30-2)22(27)12-26-13-24-17-10-21(32-4)20(31-3)9-16(17)23(26)28/h7-10,13H,5-6,11-12H2,1-4H3
• InChIKey: PFHXTXCQAGAJNE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277345
• PubChem CID: 29147354

理论计算性质

• Acid pKa: 16.18914
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.199973
• LogD (pH = 7.4): 1.2004808
• Log P: 1.2004873
• 摩尔折射率: 119.2713 cm^3
• 极化性: 44.395542 Å^3
• 极化表面积: 89.9 Å^2
• 可自由旋转的化学键: 6
• 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