N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-3-fluoro-2-methoxybenzamide

• ChemBase编号: 652990
• 分子式: C16H18FN3O3
• 平均质量: 319.3308232
• 单一同位素质量: 319.13321967
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1c(c(F)ccc1)OC
• Canonical SMILES: COc1c(F)cccc1C(=O)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C16H18FN3O3/c1-10-9-11(2)20(16(22)19-10)8-7-18-15(21)12-5-4-6-13(17)14(12)23-3/h4-6,9H,7-8H2,1-3H3,(H,18,21)
• InChIKey: HDAXKVVAJAIEOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-3-fluoro-2-methoxybenzamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-3-fluoro-2-methoxybenzamide
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-3-fluoro-2-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.555849
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8964852
• LogD (pH = 7.4): 0.8964851
• Log P: 0.8964853
• 摩尔折射率: 85.0148 cm^3
• 极化性: 31.1242 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.04
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 5