(2E)-1-(6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

• ChemBase编号: 215544
• 分子式: C24H29NO6
• 平均质量: 427.49016
• 单一同位素质量: 427.19948765
• SMILES: N1(C(c2c(cc(c(c2)OC)OC)CC1)C)C(=O)/C=C/c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc2CCN(C(c2cc1OC)C)C(=O)/C=C/c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C24H29NO6/c1-15-18-14-20(28-3)19(27-2)13-17(18)9-10-25(15)23(26)8-7-16-11-21(29-4)24(31-6)22(12-16)30-5/h7-8,11-15H,9-10H2,1-6H3/b8-7+
• InChIKey: GWIGPCOQOMVZJF-BQYQJAHWSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-(6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• IUPAC传统名: (2E)-1-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

登记号

• PubChem SID: 164271454
• PubChem CID: 16406120

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.169029
• LogD (pH = 7.4): 3.1690755
• Log P: 3.1690762
• 摩尔折射率: 119.3325 cm^3
• 极化性: 45.71861 Å^3
• 极化表面积: 66.46 Å^2
• 可自由旋转的化学键: 7
• 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