6,7-dimethoxy-2-(1-methyl-1H-indole-5-carbonyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 224173
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: N1(C(=O)c2cc3c(n(cc3)C)cc2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)c1ccc2c(c1)ccn2C
• InChI: InChI=1S/C21H22N2O3/c1-22-8-6-15-10-16(4-5-18(15)22)21(24)23-9-7-14-11-19(25-2)20(26-3)12-17(14)13-23/h4-6,8,10-12H,7,9,13H2,1-3H3
• InChIKey: LSZDWRNPPRNNIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-2-(1-methyl-1H-indole-5-carbonyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 6,7-dimethoxy-2-(1-methylindole-5-carbonyl)-3,4-dihydro-1H-isoquinoline

登记号

• PubChem SID: 164280083
• PubChem CID: 51052158

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.042695
• LogD (pH = 7.4): 3.0426953
• Log P: 3.0426953
• 摩尔折射率: 101.7616 cm^3
• 极化性: 39.549175 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 3
• 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