3-ethyl-1-(2-{6-[(1E)-(hydroxyimino)methyl]-7-methoxy-2H-1,3-benzodioxol-5-yl}ethyl)-1-methylthiourea

• ChemBase编号: 200640
• 分子式: C15H21N3O4S
• 平均质量: 339.40994
• 单一同位素质量: 339.12527717
• SMILES: c12c(c(c(cc1OCO2)CCN(C(=S)NCC)C)/C=N/O)OC
• Canonical SMILES: CCNC(=S)N(CCc1cc2OCOc2c(c1/C=N/O)OC)C
• InChI: InChI=1S/C15H21N3O4S/c1-4-16-15(23)18(2)6-5-10-7-12-14(22-9-21-12)13(20-3)11(10)8-17-19/h7-8,19H,4-6,9H2,1-3H3,(H,16,23)/b17-8+
• InChIKey: PVFPKXMYEYMFNK-CAOOACKPSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256550
• PubChem CID: 6874700

理论计算性质

• Acid pKa: 7.3480396
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7483301
• LogD (pH = 7.4): 1.4288149
• Log P: 1.7545506
• 摩尔折射率: 92.5756 cm^3
• 极化性: 35.338413 Å^3
• 极化表面积: 75.55 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