2-chloro-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: 190350
• 分子式: C23H20ClN3O7
• 平均质量: 485.8738
• 单一同位素质量: 485.09897768
• SMILES: C1(=Cc2c(c3c(cc2CCN(C(=O)c2c(Cl)cccc2)C)OCO3)OC)C(=O)NC(=O)NC1=O
• Canonical SMILES: COc1c(C=C2C(=O)NC(=O)NC2=O)c(CCN(C(=O)c2ccccc2Cl)C)cc2c1OCO2
• InChI: InChI=1S/C23H20ClN3O7/c1-27(22(30)13-5-3-4-6-16(13)24)8-7-12-9-17-19(34-11-33-17)18(32-2)14(12)10-15-20(28)25-23(31)26-21(15)29/h3-6,9-10H,7-8,11H2,1-2H3,(H2,25,26,28,29,31)
• InChIKey: MRHUFRUCYKPMIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-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: 2-chloro-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: 164246260
• PubChem CID: 3844319

理论计算性质

• Acid pKa: 7.8301005
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.162134
• LogD (pH = 7.4): 2.0287747
• Log P: 2.1641371
• 摩尔折射率: 121.3955 cm^3
• 极化性: 46.119194 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: Z/E Isomers & Rotamers
• 分类: Derivatives & analogs of Natural Compounds