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

• ChemBase编号: 190413
• 分子式: C20H23N3O5
• 平均质量: 385.41372
• 单一同位素质量: 385.16377085
• SMILES: c12C(NC(=O)Nc3ccc(cc3)OC)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2NC(=O)Nc2ccc(cc2)OC)C)cc2c1OCO2
• InChI: InChI=1S/C20H23N3O5/c1-23-9-8-12-10-15-17(28-11-27-15)18(26-3)16(12)19(23)22-20(24)21-13-4-6-14(25-2)7-5-13/h4-7,10,19H,8-9,11H2,1-3H3,(H2,21,22,24)
• InChIKey: ZQCUFIJYYAMHOE-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-(4-methoxyphenyl)urea
• IUPAC传统名: 3-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1-(4-methoxyphenyl)urea

登记号

• PubChem SID: 164246323
• PubChem CID: 5152382

理论计算性质

• Acid pKa: 14.017424
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3934922
• LogD (pH = 7.4): 2.5160525
• Log P: 2.5178618
• 摩尔折射率: 103.8666 cm^3
• 极化性: 39.71039 Å^3
• 极化表面积: 81.29 Å^2
• 可自由旋转的化学键: 4
• 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