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

• ChemBase编号: 224193
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C21H22N2O3/c1-22-17-7-5-4-6-15(17)10-18(22)21(24)23-9-8-14-11-19(25-2)20(26-3)12-16(14)13-23/h4-7,10-12H,8-9,13H2,1-3H3
• InChIKey: KMLPCZUSQCLHKD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280103
• PubChem CID: 51052178

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9626963
• LogD (pH = 7.4): 2.9626966
• Log P: 2.9626966
• 摩尔折射率: 101.6391 cm^3
• 极化性: 39.55659 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