6,7-dimethoxy-2-methyl-1-(2,3,4-trimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 187810
• 分子式: C21H27NO5
• 平均质量: 373.44278
• 单一同位素质量: 373.18892297
• SMILES: c1(C2c3c(cc(c(c3)OC)OC)CCN2C)c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1cc2CCN(C(c2cc1OC)c1ccc(c(c1OC)OC)OC)C
• InChI: InChI=1S/C21H27NO5/c1-22-10-9-13-11-17(24-3)18(25-4)12-15(13)19(22)14-7-8-16(23-2)21(27-6)20(14)26-5/h7-8,11-12,19H,9-10H2,1-6H3
• InChIKey: NWRSQIITLFBNIR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243720
• PubChem CID: 2835007

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7111455
• LogD (pH = 7.4): 2.8687537
• Log P: 2.950415
• 摩尔折射率: 104.5091 cm^3
• 极化性: 40.592873 Å^3
• 极化表面积: 49.39 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