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

• ChemBase编号: 200610
• 分子式: C25H25N3O7
• 平均质量: 479.4819
• 单一同位素质量: 479.16925016
• SMILES: N1(C(=O)C(=Cc2c(c3c(cc2CCN(C(=O)C)C)OCO3)OC)C(=O)NC1=O)c1c(C)cccc1
• Canonical SMILES: COc1c(C=C2C(=O)NC(=O)N(C2=O)c2ccccc2C)c(CCN(C(=O)C)C)cc2c1OCO2
• InChI: InChI=1S/C25H25N3O7/c1-14-7-5-6-8-19(14)28-24(31)18(23(30)26-25(28)32)12-17-16(9-10-27(3)15(2)29)11-20-22(21(17)33-4)35-13-34-20/h5-8,11-12H,9-10,13H2,1-4H3,(H,26,30,32)
• InChIKey: XHLNFGQJSROEDP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256520
• PubChem CID: 3572271

理论计算性质

• Acid pKa: 7.560903
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.097258
• LogD (pH = 7.4): 1.8763916
• Log P: 2.1009738
• 摩尔折射率: 125.6357 cm^3
• 极化性: 47.949253 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 & Conformers
• 分类: Derivatives & analogs of Natural Compounds