4-methoxy-6-methyl-5-[3-(4-phenylphenoxy)prop-1-yn-1-yl]-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline

• ChemBase编号: 194257
• 分子式: C27H25NO4
• 平均质量: 427.4917
• 单一同位素质量: 427.17835829
• SMILES: c12c(c3c(cc1CCN(C2C#CCOc1ccc(c2ccccc2)cc1)C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2C#CCOc2ccc(cc2)c2ccccc2)C)cc2c1OCO2
• InChI: InChI=1S/C27H25NO4/c1-28-15-14-21-17-24-26(32-18-31-24)27(29-2)25(21)23(28)9-6-16-30-22-12-10-20(11-13-22)19-7-4-3-5-8-19/h3-5,7-8,10-13,17,23H,14-16,18H2,1-2H3
• InChIKey: YANGYWZWLZPSQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-methyl-5-[3-(4-phenylphenoxy)prop-1-yn-1-yl]-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline
• IUPAC传统名: 4-methoxy-6-methyl-5-[3-(4-phenylphenoxy)prop-1-yn-1-yl]-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline

登记号

• PubChem SID: 164250167
• PubChem CID: 3360293

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.4247737
• LogD (pH = 7.4): 5.215291
• Log P: 5.2449794
• 摩尔折射率: 124.0624 cm^3
• 极化性: 49.055317 Å^3
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds