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

• ChemBase编号: 190040
• 分子式: C20H23N3O5
• 平均质量: 385.41372
• 单一同位素质量: 385.16377085
• SMILES: c12C(NC(=O)Nc3cc(OC)ccc3)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2NC(=O)Nc2cccc(c2)OC)C)cc2c1OCO2
• InChI: InChI=1S/C20H23N3O5/c1-23-8-7-12-9-15-17(28-11-27-15)18(26-3)16(12)19(23)22-20(24)21-13-5-4-6-14(10-13)25-2/h4-6,9-10,19H,7-8,11H2,1-3H3,(H2,21,22,24)
• InChIKey: MLJYZOQWPQJOFA-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-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-(3-methoxyphenyl)urea

登记号

• PubChem SID: 164245950
• PubChem CID: 3752773

理论计算性质

• Acid pKa: 13.014865
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3984184
• LogD (pH = 7.4): 2.5161333
• Log P: 2.5178618
• 摩尔折射率: 103.8666 cm^3
• 极化性: 39.71125 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