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

• ChemBase编号: 190424
• 分子式: C24H23N3O7
• 平均质量: 465.45532
• 单一同位素质量: 465.15360009
• SMILES: N1(C(=O)C(=Cc2c(c3c(cc2CCN(C(=O)C)C)OCO3)OC)C(=O)NC1=O)c1ccccc1
• Canonical SMILES: COc1c(C=C2C(=O)NC(=O)N(C2=O)c2ccccc2)c(CCN(C(=O)C)C)cc2c1OCO2
• InChI: InChI=1S/C24H23N3O7/c1-14(28)26(2)10-9-15-11-19-21(34-13-33-19)20(32-3)17(15)12-18-22(29)25-24(31)27(23(18)30)16-7-5-4-6-8-16/h4-8,11-12H,9-10,13H2,1-3H3,(H,25,29,31)
• InChIKey: CTNCPPCSUYJRJE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246334
• PubChem CID: 3640377

理论计算性质

• Acid pKa: 7.5615573
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5838424
• LogD (pH = 7.4): 1.3632324
• Log P: 1.5875525
• 摩尔折射率: 120.5945 cm^3
• 极化性: 46.19164 Å^3
• 极化表面积: 114.48 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

• 简要说明: Z/E Isomers & Tautomers
• 分类: Derivatives & analogs of Natural Compounds