N-(3-chlorophenyl)-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-amine

• ChemBase编号: 216041
• 分子式: C18H19ClN2O3
• 平均质量: 346.80806
• 单一同位素质量: 346.10842016
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)Nc1cc(Cl)ccc1
• Canonical SMILES: COc1c2c(CCN(C2Nc2cccc(c2)Cl)C)cc2c1OCO2
• InChI: InChI=1S/C18H19ClN2O3/c1-21-7-6-11-8-14-16(24-10-23-14)17(22-2)15(11)18(21)20-13-5-3-4-12(19)9-13/h3-5,8-9,18,20H,6-7,10H2,1-2H3
• InChIKey: BBMBUPXJBABROB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chlorophenyl)-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
• IUPAC传统名: N-(3-chlorophenyl)-4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-amine

登记号

• PubChem SID: 164271951
• PubChem CID: 4834097

理论计算性质

• Acid pKa: 14.766798
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5658298
• LogD (pH = 7.4): 3.6237247
• Log P: 3.624515
• 摩尔折射率: 93.9656 cm^3
• 极化性: 36.00294 Å^3
• 极化表面积: 42.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: 2 Isomers
• 分类: Derivatives & analogs of Natural Compounds