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

• ChemBase编号: 190225
• 分子式: C19H20BrN3O4
• 平均质量: 434.2838
• 单一同位素质量: 433.06371814
• SMILES: c12C(NC(=O)Nc3c(Br)cccc3)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2NC(=O)Nc2ccccc2Br)C)cc2c1OCO2
• InChI: InChI=1S/C19H20BrN3O4/c1-23-8-7-11-9-14-16(27-10-26-14)17(25-2)15(11)18(23)22-19(24)21-13-6-4-3-5-12(13)20/h3-6,9,18H,7-8,10H2,1-2H3,(H2,21,22,24)
• InChIKey: WZFXOMDOOIYAHH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246135
• PubChem CID: 3814468

理论计算性质

• Acid pKa: 12.281611
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3339067
• LogD (pH = 7.4): 3.4427009
• Log P: 3.4442859
• 摩尔折射率: 105.0262 cm^3
• 极化性: 40.008316 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

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