1-(4-chlorophenyl)-2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethan-1-one hydrochloride

• ChemBase编号: 187827
• 分子式: C20H21Cl2NO4
• 平均质量: 410.29104
• 单一同位素质量: 409.08476352
• SMILES: c12C(CC(=O)c3ccc(cc3)Cl)N(CCc2cc2c(c1OC)OCO2)C.Cl
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)c2ccc(cc2)Cl)C)cc2c1OCO2.Cl
• InChI: InChI=1S/C20H20ClNO4.ClH/c1-22-8-7-13-9-17-19(26-11-25-17)20(24-2)18(13)15(22)10-16(23)12-3-5-14(21)6-4-12;/h3-6,9,15H,7-8,10-11H2,1-2H3;1H
• InChIKey: CHNKHVFRDHQCRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethan-1-one hydrochloride
• IUPAC传统名: 1-(4-chlorophenyl)-2-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethanone hydrochloride

登记号

• PubChem SID: 164243737
• PubChem CID: 52993552

理论计算性质

• Acid pKa: 15.347527
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2632716
• LogD (pH = 7.4): 3.4617703
• Log P: 3.5531402
• 摩尔折射率: 99.2165 cm^3
• 极化性: 38.608753 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl
• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds