1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-(5-methyl-1H-indol-1-yl)propan-1-one

• ChemBase编号: 224234
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: N1(C(=O)CCn2c3c(cc2)cc(cc3)C)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)CCn1ccc2c1ccc(c2)C
• InChI: InChI=1S/C23H26N2O3/c1-16-4-5-20-18(12-16)7-9-24(20)11-8-23(26)25-10-6-17-13-21(27-2)22(28-3)14-19(17)15-25/h4-5,7,9,12-14H,6,8,10-11,15H2,1-3H3
• InChIKey: TUHPCUQMKWJSNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-(5-methyl-1H-indol-1-yl)propan-1-one
• IUPAC传统名: 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-methylindol-1-yl)propan-1-one

登记号

• PubChem SID: 164280144
• PubChem CID: 51052218

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.61353
• LogD (pH = 7.4): 3.61353
• Log P: 3.61353
• 摩尔折射率: 110.3306 cm^3
• 极化性: 43.46023 Å^3
• 极化表面积: 43.7 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