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

• ChemBase编号: 222381
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: c12c(c(c3c(c1OC)OCO3)NC(=O)NC1CCCCC1)CCN(C2)C
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)NC1CCCCC1
• InChI: InChI=1S/C19H27N3O4/c1-22-9-8-13-14(10-22)16(24-2)18-17(25-11-26-18)15(13)21-19(23)20-12-6-4-3-5-7-12/h12H,3-11H2,1-2H3,(H2,20,21,23)
• InChIKey: LGJYBTUUONBTAE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278291
• PubChem CID: 39378034

理论计算性质

• Acid pKa: 11.938751
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.121619
• LogD (pH = 7.4): 2.2680001
• Log P: 2.3472047
• 摩尔折射率: 99.591 cm^3
• 极化性: 37.916573 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

• 分类: Rare Derivatives of Natural Compounds