2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-1-(1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one

• ChemBase编号: 214491
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)CN2Cc3c(cc(c(c3)OC)OC)CC2)c2c(CCC1)cccc2
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)CC(=O)N1CCCc2c1cccc2
• InChI: InChI=1S/C22H26N2O3/c1-26-20-12-17-9-11-23(14-18(17)13-21(20)27-2)15-22(25)24-10-5-7-16-6-3-4-8-19(16)24/h3-4,6,8,12-13H,5,7,9-11,14-15H2,1-2H3
• InChIKey: BIKXVAOOWVWSAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-1-(1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one
• IUPAC传统名: 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

登记号

• PubChem SID: 164270401
• PubChem CID: 4967684

理论计算性质

• Acid pKa: 17.537262
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9569536
• LogD (pH = 7.4): 2.859368
• Log P: 2.899997
• 摩尔折射率: 106.2251 cm^3
• 极化性: 40.87143 Å^3
• 极化表面积: 42.01 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