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

• ChemBase编号: 190420
• 分子式: C32H31N3O7
• 平均质量: 569.60444
• 单一同位素质量: 569.21620035
• SMILES: N1(C(=O)/C(=C\c2c(c3c(cc2CCN(C(=O)c2ccccc2)C)OCO3)OC)/C(=O)NC1=O)c1c(cc(cc1C)C)C
• Canonical SMILES: COc1c(/C=C\2/C(=O)NC(=O)N(C2=O)c2c(C)cc(cc2C)C)c(CCN(C(=O)c2ccccc2)C)cc2c1OCO2
• InChI: InChI=1S/C32H31N3O7/c1-18-13-19(2)26(20(3)14-18)35-31(38)24(29(36)33-32(35)39)16-23-22(15-25-28(27(23)40-5)42-17-41-25)11-12-34(4)30(37)21-9-7-6-8-10-21/h6-10,13-16H,11-12,17H2,1-5H3,(H,33,36,39)/b24-16-
• InChIKey: MLRJRMGAKHVCDL-JLPGSUDCSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246330
• PubChem CID: 1745315

理论计算性质

• Acid pKa: 7.5603957
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 4.9782705
• LogD (pH = 7.4): 4.7572055
• Log P: 4.9819913
• 摩尔折射率: 156.3886 cm^3
• 极化性: 58.9663 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

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