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

• ChemBase编号: 190509
• 分子式: C30H26FN3O7
• 平均质量: 559.5417432
• 单一同位素质量: 559.17547841
• SMILES: N1(C(=O)/C(=C\c2c(c3c(cc2CCN(C(=O)c2ccccc2)C)OCO3)OC)/C(=O)NC1=O)Cc1ccc(F)cc1
• Canonical SMILES: COc1c(/C=C\2/C(=O)NC(=O)N(C2=O)Cc2ccc(cc2)F)c(CCN(C(=O)c2ccccc2)C)cc2c1OCO2
• InChI: InChI=1S/C30H26FN3O7/c1-33(28(36)19-6-4-3-5-7-19)13-12-20-14-24-26(41-17-40-24)25(39-2)22(20)15-23-27(35)32-30(38)34(29(23)37)16-18-8-10-21(31)11-9-18/h3-11,14-15H,12-13,16-17H2,1-2H3,(H,32,35,38)/b23-15-
• InChIKey: VVTLLWDLUBWXFI-HAHDFKILSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-{[(5Z)-1-[(4-fluorophenyl)methyl]-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-fluorophenyl)methyl]-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: 164246419
• PubChem CID: 16397542

理论计算性质

• Acid pKa: 7.8255286
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.648919
• LogD (pH = 7.4): 3.514376
• Log P: 3.6509435
• 摩尔折射率: 146.3164 cm^3
• 极化性: 55.253105 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