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

• ChemBase编号: 190055
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c12C(NC(=O)Nc3ccccc3)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2NC(=O)Nc2ccccc2)C)cc2c1OCO2
• InChI: InChI=1S/C19H21N3O4/c1-22-9-8-12-10-14-16(26-11-25-14)17(24-2)15(12)18(22)21-19(23)20-13-6-4-3-5-7-13/h3-7,10,18H,8-9,11H2,1-2H3,(H2,20,21,23)
• InChIKey: VJPUAWRWXWSPQC-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-phenylurea
• IUPAC传统名: 3-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1-phenylurea

登记号

• PubChem SID: 164245965
• PubChem CID: 3472338

理论计算性质

• Acid pKa: 13.425298
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5499108
• LogD (pH = 7.4): 2.6737025
• Log P: 2.675533
• 摩尔折射率: 97.4034 cm^3
• 极化性: 37.175625 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