{6-[(5Z)-2,4,6-trioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinan-1-yl]hexyl}urea

• ChemBase编号: 199591
• 分子式: C21H28N4O7
• 平均质量: 448.46962
• 单一同位素质量: 448.19579926
• SMILES: C\1(=C/c2cc(c(c(c2)OC)OC)OC)/C(=O)N(C(=O)NC1=O)CCCCCCNC(=O)N
• Canonical SMILES: COc1c(OC)cc(cc1OC)/C=C\1/C(=O)NC(=O)N(C1=O)CCCCCCNC(=O)N
• InChI: InChI=1S/C21H28N4O7/c1-30-15-11-13(12-16(31-2)17(15)32-3)10-14-18(26)24-21(29)25(19(14)27)9-7-5-4-6-8-23-20(22)28/h10-12H,4-9H2,1-3H3,(H3,22,23,28)(H,24,26,29)/b14-10-
• InChIKey: COMDRIRIPOCXNX-UVTDQMKNSA-N

名称和登记号

名称

• IUPAC标准名: {6-[(5Z)-2,4,6-trioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinan-1-yl]hexyl}urea
• IUPAC传统名: 6-[(5Z)-2,4,6-trioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinan-1-yl]hexylurea

登记号

• PubChem SID: 164255501
• PubChem CID: 6513338

理论计算性质

• Acid pKa: 8.085578
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.68772936
• LogD (pH = 7.4): 0.608421
• Log P: 0.6888428
• 摩尔折射率: 115.1898 cm^3
• 极化性: 44.0578 Å^3
• 极化表面积: 149.29 Å^2
• 可自由旋转的化学键: 11
• 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