3-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1-(3-methylphenyl)urea

• ChemBase编号: 190549
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c12C(NC(=O)Nc3cc(ccc3)C)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2NC(=O)Nc2cccc(c2)C)C)cc2c1OCO2
• InChI: InChI=1S/C20H23N3O4/c1-12-5-4-6-14(9-12)21-20(24)22-19-16-13(7-8-23(19)2)10-15-17(18(16)25-3)27-11-26-15/h4-6,9-10,19H,7-8,11H2,1-3H3,(H2,21,22,24)
• InChIKey: QQRAVSSJHNOFLL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246459
• PubChem CID: 3721446

理论计算性质

• Acid pKa: 13.430776
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0597093
• LogD (pH = 7.4): 3.187063
• Log P: 3.1889546
• 摩尔折射率: 102.4446 cm^3
• 极化性: 38.937016 Å^3
• 极化表面积: 72.06 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