3-ethyl-1-[2-(6-formyl-7-methoxy-2H-1,3-benzodioxol-5-yl)ethyl]-1-methylthiourea

• ChemBase编号: 199906
• 分子式: C15H20N2O4S
• 平均质量: 324.3953
• 单一同位素质量: 324.11437813
• SMILES: c12c(c(c(cc1OCO2)CCN(C(=S)NCC)C)C=O)OC
• Canonical SMILES: CCNC(=S)N(CCc1cc2OCOc2c(c1C=O)OC)C
• InChI: InChI=1S/C15H20N2O4S/c1-4-16-15(22)17(2)6-5-10-7-12-14(21-9-20-12)13(19-3)11(10)8-18/h7-8H,4-6,9H2,1-3H3,(H,16,22)
• InChIKey: DOLVFSKAELZIPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-[2-(6-formyl-7-methoxy-2H-1,3-benzodioxol-5-yl)ethyl]-1-methylthiourea
• IUPAC传统名: 3-ethyl-1-[2-(6-formyl-7-methoxy-2H-1,3-benzodioxol-5-yl)ethyl]-1-methylthiourea

登记号

• PubChem SID: 164255816
• PubChem CID: 908303

理论计算性质

• Acid pKa: 14.341326
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7450706
• LogD (pH = 7.4): 1.7450706
• Log P: 1.7450707
• 摩尔折射率: 88.7539 cm^3
• 极化性: 33.978634 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6
• 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