1-[2-(6-{[(5E)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-7-methoxy-2H-1,3-benzodioxol-5-yl)ethyl]-1,3-dimethylthiourea

• ChemBase编号: 201992
• 分子式: C22H28N4O6S
• 平均质量: 476.54592
• 单一同位素质量: 476.17295564
• SMILES: C\1(=C\c2c(c3c(cc2CCN(C(=S)NC)C)OCO3)OC)/C(=O)N(C(=O)NC1=O)CCCC
• Canonical SMILES: CCCCN1C(=O)NC(=O)/C(=C\c2c(CCN(C(=S)NC)C)cc3c(c2OC)OCO3)/C1=O
• InChI: InChI=1S/C22H28N4O6S/c1-5-6-8-26-20(28)15(19(27)24-21(26)29)11-14-13(7-9-25(3)22(33)23-2)10-16-18(17(14)30-4)32-12-31-16/h10-11H,5-9,12H2,1-4H3,(H,23,33)(H,24,27,29)/b15-11+
• InChIKey: HLAKFYIOYFPVBN-RVDMUPIBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(6-{[(5E)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-7-methoxy-2H-1,3-benzodioxol-5-yl)ethyl]-1,3-dimethylthiourea
• IUPAC传统名: 1-[2-(6-{[(5E)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-7-methoxy-2H-1,3-benzodioxol-5-yl)ethyl]-1,3-dimethylthiourea

登记号

• PubChem SID: 164257902
• PubChem CID: 5573982

理论计算性质

• Acid pKa: 8.084764
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0323775
• LogD (pH = 7.4): 1.9529339
• Log P: 2.0334933
• 摩尔折射率: 126.2548 cm^3
• 极化性: 48.4553 Å^3
• 极化表面积: 109.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

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