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

• ChemBase编号: 190211
• 分子式: C25H25N3O8
• 平均质量: 495.4813
• 单一同位素质量: 495.16416478
• SMILES: N1(C(=O)C(=Cc2c(c3c(cc2CCN(C(=O)C)C)OCO3)OC)C(=O)NC1=O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1C(=O)NC(=O)C(=Cc2c(CCN(C(=O)C)C)cc3c(c2OC)OCO3)C1=O
• InChI: InChI=1S/C25H25N3O8/c1-14(29)27(2)9-8-15-10-20-22(36-13-35-20)21(34-4)18(15)12-19-23(30)26-25(32)28(24(19)31)16-6-5-7-17(11-16)33-3/h5-7,10-12H,8-9,13H2,1-4H3,(H,26,30,32)
• InChIKey: MIODINXBXQQPIH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246121
• PubChem CID: 3786672

理论计算性质

• Acid pKa: 7.5609736
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.4261662
• LogD (pH = 7.4): 1.2053275
• Log P: 1.4298813
• 摩尔折射率: 127.0577 cm^3
• 极化性: 48.738136 Å^3
• 极化表面积: 123.71 Å^2
• 可自由旋转的化学键: 7
• 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