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

• ChemBase编号: 198541
• 分子式: C19H19ClN2O4
• 平均质量: 374.81816
• 单一同位素质量: 374.10333478
• SMILES: c12c(c3c(cc2CCN(C1C(=O)Nc1ccc(Cl)cc1)C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2C(=O)Nc2ccc(cc2)Cl)C)cc2c1OCO2
• InChI: InChI=1S/C19H19ClN2O4/c1-22-8-7-11-9-14-17(26-10-25-14)18(24-2)15(11)16(22)19(23)21-13-5-3-12(20)4-6-13/h3-6,9,16H,7-8,10H2,1-2H3,(H,21,23)
• InChIKey: CHYFFXVRUCKIAH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254451
• PubChem CID: 3440059

理论计算性质

• Acid pKa: 13.119584
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7560825
• LogD (pH = 7.4): 3.1404233
• Log P: 3.1483796
• 摩尔折射率: 99.0524 cm^3
• 极化性: 37.92411 Å^3
• 极化表面积: 60.03 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

• 分类: Derivatives & analogs of Natural Compounds