3-(2-chloroethyl)-1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}urea

• ChemBase编号: 222530
• 分子式: C15H20ClN3O4
• 平均质量: 341.79
• 单一同位素质量: 341.11423382
• SMILES: c12c(c(c3c(c1OC)OCO3)NC(=O)NCCCl)CCN(C2)C
• Canonical SMILES: ClCCNC(=O)Nc1c2CCN(Cc2c(c2c1OCO2)OC)C
• InChI: InChI=1S/C15H20ClN3O4/c1-19-6-3-9-10(7-19)12(21-2)14-13(22-8-23-14)11(9)18-15(20)17-5-4-16/h3-8H2,1-2H3,(H2,17,18,20)
• InChIKey: BNFRKZNACMOFKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chloroethyl)-1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}urea
• IUPAC传统名: 3-(2-chloroethyl)-1-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}urea

登记号

• PubChem SID: 164278440
• PubChem CID: 39378193

理论计算性质

• Acid pKa: 11.950122
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.013188469
• LogD (pH = 7.4): 1.133215
• Log P: 1.212424
• 摩尔折射率: 87.9201 cm^3
• 极化性: 33.17858 Å^3
• 极化表面积: 72.06 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

• 分类: Rare Derivatives of Natural Compounds