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

• ChemBase编号: 190332
• 分子式: C29H25N3O7
• 平均质量: 527.5247
• 单一同位素质量: 527.16925016
• SMILES: N1(C(=O)/C(=C\c2c(c3c(cc2CCN(C(=O)c2ccccc2)C)OCO3)OC)/C(=O)NC1=O)c1ccccc1
• Canonical SMILES: COc1c(/C=C\2/C(=O)NC(=O)N(C2=O)c2ccccc2)c(CCN(C(=O)c2ccccc2)C)cc2c1OCO2
• InChI: InChI=1S/C29H25N3O7/c1-31(27(34)18-9-5-3-6-10-18)14-13-19-15-23-25(39-17-38-23)24(37-2)21(19)16-22-26(33)30-29(36)32(28(22)35)20-11-7-4-8-12-20/h3-12,15-16H,13-14,17H2,1-2H3,(H,30,33,36)/b22-16-
• InChIKey: UHESMZMGZKOXNL-JWGURIENSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246242
• PubChem CID: 16397499

理论计算性质

• Log P: 3.441727
• 摩尔折射率: 141.265 cm^3
• 极化性: 53.684723 Å^3
• 极化表面积: 114.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• Acid pKa: 7.5615573
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.4380167
• LogD (pH = 7.4): 3.2174067

分子性质

产品相关信息

• 简要说明: Z/E (5:4) & Rotamers
• 分类: Derivatives & analogs of Natural Compounds