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

• ChemBase编号: 190043
• 分子式: C23H29N3O6
• 平均质量: 443.49286
• 单一同位素质量: 443.20563566
• SMILES: c12C(NC(=O)NCCc3cc(c(cc3)OC)OC)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1cc(CCNC(=O)NC2N(C)CCc3c2c(OC)c2c(c3)OCO2)ccc1OC
• InChI: InChI=1S/C23H29N3O6/c1-26-10-8-15-12-18-20(32-13-31-18)21(30-4)19(15)22(26)25-23(27)24-9-7-14-5-6-16(28-2)17(11-14)29-3/h5-6,11-12,22H,7-10,13H2,1-4H3,(H2,24,25,27)
• InChIKey: OIOBSHSWPITTCO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245953
• PubChem CID: 3752817

理论计算性质

• Acid pKa: 13.81119
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.2165926
• LogD (pH = 7.4): 2.3536959
• Log P: 2.3557565
• 摩尔折射率: 118.139 cm^3
• 极化性: 45.930927 Å^3
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 7
• 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