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

• ChemBase编号: 226083
• 分子式: C22H23N3O4
• 平均质量: 393.43572
• 单一同位素质量: 393.16885623
• SMILES: n1(c(=O)c2c(nc1C)cc(c(c2)OC)OC)CC(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: COc1cc2c(cc1OC)nc(n(c2=O)CC(=O)N1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C22H23N3O4/c1-14-23-18-11-20(29-3)19(28-2)10-17(18)22(27)25(14)13-21(26)24-9-8-15-6-4-5-7-16(15)12-24/h4-7,10-11H,8-9,12-13H2,1-3H3
• InChIKey: LJLPUPWXWWWOPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-2-methyl-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-dimethoxy-2-methylquinazolin-4-one

登记号

• PubChem SID: 164281993
• PubChem CID: 71692062

理论计算性质

• Acid pKa: 16.179836
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5637919
• LogD (pH = 7.4): 1.5645192
• Log P: 1.5645285
• 摩尔折射率: 110.8354 cm^3
• 极化性: 41.1525 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