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

• ChemBase编号: 189954
• 分子式: C24H23N3O7
• 平均质量: 465.45532
• 单一同位素质量: 465.15360009
• SMILES: C\1(=C/c2c(c3c(cc2CCN(C(=O)c2ccccc2)C)OCO3)OC)/C(=O)N(C(=O)NC1=O)C
• Canonical SMILES: COc1c(/C=C\2/C(=O)NC(=O)N(C2=O)C)c(CCN(C(=O)c2ccccc2)C)cc2c1OCO2
• InChI: InChI=1S/C24H23N3O7/c1-26(22(29)14-7-5-4-6-8-14)10-9-15-11-18-20(34-13-33-18)19(32-3)16(15)12-17-21(28)25-24(31)27(2)23(17)30/h4-8,11-12H,9-10,13H2,1-3H3,(H,25,28,31)/b17-12-
• InChIKey: FVTFBLAMRNBDGF-ATVHPVEESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245864
• PubChem CID: 6516584

理论计算性质

• Acid pKa: 8.091591
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.78267
• LogD (pH = 7.4): 1.704355
• Log P: 1.7837685
• 摩尔折射率: 121.4874 cm^3
• 极化性: 46.001 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: 2 Isomers (1:1)
• 分类: Derivatives & analogs of Natural Compounds