3-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,3-diazinane-2,4-dione

• ChemBase编号: 777450
• 分子式: C13H15FN2O4
• 平均质量: 282.2676032
• 单一同位素质量: 282.10158519
• SMILES: N1(C(=O)NCCC1=O)Cc1c(cc(c(c1)OC)OC)F
• Canonical SMILES: COc1cc(F)c(cc1OC)CN1C(=O)CCNC1=O
• InChI: InChI=1S/C13H15FN2O4/c1-19-10-5-8(9(14)6-11(10)20-2)7-16-12(17)3-4-15-13(16)18/h5-6H,3-4,7H2,1-2H3,(H,15,18)
• InChIKey: QPVMMCMPTFEBDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,3-diazinane-2,4-dione
• IUPAC传统名: 3-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,3-diazinane-2,4-dione
• 别名: 3-(2-fluoro-4,5-dimethoxybenzyl)dihydropyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 12.412271
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5623008
• LogD (pH = 7.4): 0.5622967
• Log P: 0.56230086
• 摩尔折射率: 68.3976 cm^3
• 极化性: 26.083302 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.4
• LOG S: -2.23
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4