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

• ChemBase编号: 190290
• 分子式: C15H21N3O4
• 平均质量: 307.34494
• 单一同位素质量: 307.15320617
• SMILES: c12C(NC(=O)NCC)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: CCNC(=O)NC1N(C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C15H21N3O4/c1-4-16-15(19)17-14-11-9(5-6-18(14)2)7-10-12(13(11)20-3)22-8-21-10/h7,14H,4-6,8H2,1-3H3,(H2,16,17,19)
• InChIKey: XGUHXIOOJRLZSN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246200
• PubChem CID: 3438207

理论计算性质

• Acid pKa: 13.963817
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.87560874
• LogD (pH = 7.4): 1.012712
• Log P: 1.0147727
• 摩尔折射率: 80.5936 cm^3
• 极化性: 31.308798 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

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds