1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(2,4,6-trimethylpyridin-3-yl)urea

• ChemBase编号: 490504
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: C(=O)(Nc1c(nc(cc1C)C)C)NC(c1cc(c(cc1)OC)F)C
• Canonical SMILES: COc1ccc(cc1F)C(NC(=O)Nc1c(C)cc(nc1C)C)C
• InChI: InChI=1S/C18H22FN3O2/c1-10-8-11(2)20-13(4)17(10)22-18(23)21-12(3)14-6-7-16(24-5)15(19)9-14/h6-9,12H,1-5H3,(H2,21,22,23)
• InChIKey: NWBCBQJFIDULBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(2,4,6-trimethylpyridin-3-yl)urea
• IUPAC传统名: 1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(2,4,6-trimethylpyridin-3-yl)urea
• 别名: N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-N'-(2,4,6-trimethylpyridin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 12.800172
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6320843
• LogD (pH = 7.4): 2.7070005
• Log P: 2.7856548
• 摩尔折射率: 92.2727 cm^3
• 极化性: 34.365242 Å^3
• 极化表面积: 63.25 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: 3
• 质子供体: 2
• Log P: 3.57
• LOG S: -4.67
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 4