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

• ChemBase编号: 190579
• 分子式: C31H29N3O7
• 平均质量: 555.57786
• 单一同位素质量: 555.20055028
• SMILES: N1(C(=O)/C(=C\c2c(c3c(cc2CCN(C(=O)c2ccccc2)C)OCO3)OC)/C(=O)NC1=O)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)N1C(=O)NC(=O)/C(=C/c2c(CCN(C(=O)c3ccccc3)C)cc3c(c2OC)OCO3)/C1=O
• InChI: InChI=1S/C31H29N3O7/c1-4-19-10-12-22(13-11-19)34-30(37)24(28(35)32-31(34)38)17-23-21(16-25-27(26(23)39-3)41-18-40-25)14-15-33(2)29(36)20-8-6-5-7-9-20/h5-13,16-17H,4,14-15,18H2,1-3H3,(H,32,35,38)/b24-17-
• InChIKey: YOKIOQFYIOXONB-ULJHMMPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-{[(5Z)-1-(4-ethylphenyl)-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-{[(5Z)-1-(4-ethylphenyl)-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: 164246489
• PubChem CID: 16397563

理论计算性质

• Acid pKa: 7.561694
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 4.396008
• LogD (pH = 7.4): 4.1754518
• Log P: 4.399717
• 摩尔折射率: 150.9072 cm^3
• 极化性: 57.27883 Å^3
• 极化表面积: 114.48 Å^2
• 可自由旋转的化学键: 8
• 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