4-methoxy-6-methyl-5-(3-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yloxy}prop-1-yn-1-yl)-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline hydrochloride

• ChemBase编号: 193224
• 分子式: C27H24ClNO5
• 平均质量: 477.93616
• 单一同位素质量: 477.13430055
• SMILES: c12c(c3c(cc1CCN(C2C#CCOc1cc2c(oc4c2cccc4)cc1)C)OCO3)OC.Cl
• Canonical SMILES: COc1c2c(CCN(C2C#CCOc2ccc3c(c2)c2ccccc2o3)C)cc2c1OCO2.Cl
• InChI: InChI=1S/C27H23NO5.ClH/c1-28-12-11-17-14-24-26(32-16-31-24)27(29-2)25(17)21(28)7-5-13-30-18-9-10-23-20(15-18)19-6-3-4-8-22(19)33-23;/h3-4,6,8-10,14-15,21H,11-13,16H2,1-2H3;1H
• InChIKey: AVJSTOCNPFCHAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-methyl-5-(3-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yloxy}prop-1-yn-1-yl)-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline hydrochloride
• IUPAC传统名: 4-methoxy-6-methyl-5-(3-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yloxy}prop-1-yn-1-yl)-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline hydrochloride

登记号

• PubChem SID: 164249134
• PubChem CID: 52993771

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.963879
• LogD (pH = 7.4): 4.746711
• Log P: 4.7757554
• 摩尔折射率: 124.095 cm^3
• 极化性: 49.997738 Å^3
• 极化表面积: 53.3 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

• 成盐信息: HCl
• 分类: Derivatives & analogs of Natural Compounds