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

• ChemBase编号: 198500
• 分子式: C21H20Cl3NO4
• 平均质量: 456.7468
• 单一同位素质量: 455.04579117
• SMILES: c12c(c3c(cc1CCN(C2C#CCOc1c(cc(cc1)Cl)Cl)C)OCO3)OC.Cl
• Canonical SMILES: COc1c2c(CCN(C2C#CCOc2ccc(cc2Cl)Cl)C)cc2c1OCO2.Cl
• InChI: InChI=1S/C21H19Cl2NO4.ClH/c1-24-8-7-13-10-18-20(28-12-27-18)21(25-2)19(13)16(24)4-3-9-26-17-6-5-14(22)11-15(17)23;/h5-6,10-11,16H,7-9,12H2,1-2H3;1H
• InChIKey: ITXTYXHYWNIIQJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254410
• PubChem CID: 52993847

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.008384
• LogD (pH = 7.4): 4.777887
• Log P: 4.8058434
• 摩尔折射率: 108.5358 cm^3
• 极化性: 41.88952 Å^3
• 极化表面积: 40.16 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: Rare Derivatives of Natural Compounds