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

• ChemBase编号: 200672
• 分子式: C18H19N3O7
• 平均质量: 389.35936
• 单一同位素质量: 389.12229996
• SMILES: C1(=Cc2c(c3c(cc2CCN(C(=O)C)C)OCO3)OC)C(=O)NC(=O)NC1=O
• Canonical SMILES: COc1c(C=C2C(=O)NC(=O)NC2=O)c(CCN(C(=O)C)C)cc2c1OCO2
• InChI: InChI=1S/C18H19N3O7/c1-9(22)21(2)5-4-10-6-13-15(28-8-27-13)14(26-3)11(10)7-12-16(23)19-18(25)20-17(12)24/h6-7H,4-5,8H2,1-3H3,(H2,19,20,23,24,25)
• InChIKey: ZIWHMSFEEOYKEU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256582
• PubChem CID: 1758560

理论计算性质

• Acid pKa: 7.8301005
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.29608518
• LogD (pH = 7.4): -0.42944434
• Log P: -0.29408196
• 摩尔折射率: 95.9202 cm^3
• 极化性: 36.711067 Å^3
• 极化表面积: 123.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

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