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

• ChemBase编号: 201064
• 分子式: C31H28FN3O7
• 平均质量: 573.5683232
• 单一同位素质量: 573.19112847
• SMILES: N1(C(=O)/C(=C\c2c(c3c(cc2CCN(C(=O)c2ccccc2)C)OCO3)OC)/C(=O)NC1=O)CCc1ccc(F)cc1
• Canonical SMILES: COc1c(/C=C\2/C(=O)NC(=O)N(C2=O)CCc2ccc(cc2)F)c(CCN(C(=O)c2ccccc2)C)cc2c1OCO2
• InChI: InChI=1S/C31H28FN3O7/c1-34(29(37)20-6-4-3-5-7-20)14-13-21-16-25-27(42-18-41-25)26(40-2)23(21)17-24-28(36)33-31(39)35(30(24)38)15-12-19-8-10-22(32)11-9-19/h3-11,16-17H,12-15,18H2,1-2H3,(H,33,36,39)/b24-17-
• InChIKey: WFPXCOGZJHXMJY-ULJHMMPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-{[(5Z)-1-[2-(4-fluorophenyl)ethyl]-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-[2-(4-fluorophenyl)ethyl]-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: 164256974
• PubChem CID: 16399775

理论计算性质

• Acid pKa: 7.834192
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.9376202
• LogD (pH = 7.4): 3.805348
• Log P: 3.9396048
• 摩尔折射率: 151.0714 cm^3
• 极化性: 57.086082 Å^3
• 极化表面积: 114.48 Å^2
• 可自由旋转的化学键: 9
• 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