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

• ChemBase编号: 223339
• 分子式: C23H23N3O4
• 平均质量: 405.44642
• 单一同位素质量: 405.16885623
• SMILES: n1(nc(ccc1=O)c1ccccc1)CC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)Cn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C23H23N3O4/c1-29-20-12-17-10-11-25(14-18(17)13-21(20)30-2)23(28)15-26-22(27)9-8-19(24-26)16-6-4-3-5-7-16/h3-9,12-13H,10-11,14-15H2,1-2H3
• InChIKey: TUYIBXACNBELOL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279249
• PubChem CID: 49652149

理论计算性质

• Acid pKa: 15.566202
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1509705
• LogD (pH = 7.4): 2.1509705
• Log P: 2.1509705
• 摩尔折射率: 114.1489 cm^3
• 极化性: 42.967762 Å^3
• 极化表面积: 71.44 Å^2
• 可自由旋转的化学键: 5
• 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