3-(2-fluoro-4-methoxyphenyl)-1-[3-methyl-1-(pyridin-3-yl)butyl]urea

• ChemBase编号: 449056
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: C(=O)(NC(c1cnccc1)CC(C)C)Nc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)NC(=O)NC(c1cccnc1)CC(C)C
• InChI: InChI=1S/C18H22FN3O2/c1-12(2)9-17(13-5-4-8-20-11-13)22-18(23)21-16-7-6-14(24-3)10-15(16)19/h4-8,10-12,17H,9H2,1-3H3,(H2,21,22,23)
• InChIKey: KEJYCICNYORPOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluoro-4-methoxyphenyl)-1-[3-methyl-1-(pyridin-3-yl)butyl]urea
• IUPAC传统名: 3-(2-fluoro-4-methoxyphenyl)-1-[3-methyl-1-(pyridin-3-yl)butyl]urea
• 别名: N-(2-fluoro-4-methoxyphenyl)-N'-(3-methyl-1-pyridin-3-ylbutyl)urea

理论计算性质

JChem

• Acid pKa: 11.716138
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.19484
• LogD (pH = 7.4): 3.2626276
• Log P: 3.2636032
• 摩尔折射率: 91.7221 cm^3
• 极化性: 34.58875 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.81
• LOG S: -2.72
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 6