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

• ChemBase编号: 199633
• 分子式: C23H21N3O7
• 平均质量: 451.42874
• 单一同位素质量: 451.13795003
• SMILES: C1(=Cc2c(c3c(cc2CCN(C(=O)c2ccccc2)C)OCO3)OC)C(=O)NC(=O)NC1=O
• Canonical SMILES: COc1c(C=C2C(=O)NC(=O)NC2=O)c(CCN(C(=O)c2ccccc2)C)cc2c1OCO2
• InChI: InChI=1S/C23H21N3O7/c1-26(22(29)13-6-4-3-5-7-13)9-8-14-10-17-19(33-12-32-17)18(31-2)15(14)11-16-20(27)24-23(30)25-21(16)28/h3-7,10-11H,8-9,12H2,1-2H3,(H2,24,25,27,28,30)
• InChIKey: PVSWCIQNCLYJJV-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-methylbenzamide
• 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-methylbenzamide

登记号

• PubChem SID: 164255543
• PubChem CID: 1769639

理论计算性质

• Acid pKa: 7.8301005
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.5580891
• LogD (pH = 7.4): 1.4247301
• Log P: 1.5600924
• 摩尔折射率: 116.5907 cm^3
• 极化性: 44.171696 Å^3
• 极化表面积: 123.27 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: 2 Isomers (1:1)
• 分类: Derivatives & analogs of Natural Compounds