4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-2-(2-methoxyethyl)-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 225676
• 分子式: C24H26N2O5
• 平均质量: 422.47364
• 单一同位素质量: 422.18417194
• SMILES: c1(C(=O)N2Cc3c(cc(c(c3)OC)OC)CC2)cn(c(=O)c2c1cccc2)CCOC
• Canonical SMILES: COCCn1cc(C(=O)N2CCc3c(C2)cc(c(c3)OC)OC)c2c(c1=O)cccc2
• InChI: InChI=1S/C24H26N2O5/c1-29-11-10-26-15-20(18-6-4-5-7-19(18)23(26)27)24(28)25-9-8-16-12-21(30-2)22(31-3)13-17(16)14-25/h4-7,12-13,15H,8-11,14H2,1-3H3
• InChIKey: IFZPMTIGUVUOAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-2-(2-methoxyethyl)-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(2-methoxyethyl)isoquinolin-1-one

登记号

• PubChem SID: 164281586
• PubChem CID: 71753455

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.08141
• LogD (pH = 7.4): 2.0814457
• Log P: 2.0814462
• 摩尔折射率: 117.8394 cm^3
• 极化性: 44.63938 Å^3
• 极化表面积: 68.31 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