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

• ChemBase编号: 188743
• 分子式: C25H25N3O7
• 平均质量: 479.4819
• 单一同位素质量: 479.16925016
• SMILES: C1(=Cc2c(c3c(cc2CCN(C(=O)c2ccccc2)C)OCO3)OC)C(=O)N(C(=O)N(C1=O)C)C
• Canonical SMILES: COc1c(C=C2C(=O)N(C)C(=O)N(C2=O)C)c(CCN(C(=O)c2ccccc2)C)cc2c1OCO2
• InChI: InChI=1S/C25H25N3O7/c1-26(22(29)15-8-6-5-7-9-15)11-10-16-12-19-21(35-14-34-19)20(33-4)17(16)13-18-23(30)27(2)25(32)28(3)24(18)31/h5-9,12-13H,10-11,14H2,1-4H3
• InChIKey: MPEODYRJUUXTKL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244653
• PubChem CID: 1788978

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.0074441
• LogD (pH = 7.4): 2.0074446
• Log P: 2.0074446
• 摩尔折射率: 126.3841 cm^3
• 极化性: 47.831432 Å^3
• 极化表面积: 105.69 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

• 分类: Rare Derivatives of Natural Compounds