1-[2-(4-fluorophenoxy)pyridin-3-yl]-3-methyl-3-[3-(oxolan-2-yl)propyl]urea

• ChemBase编号: 652406
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: C(=O)(Nc1c(Oc2ccc(F)cc2)nccc1)N(CCCC1OCCC1)C
• Canonical SMILES: Fc1ccc(cc1)Oc1ncccc1NC(=O)N(CCCC1CCCO1)C
• InChI: InChI=1S/C20H24FN3O3/c1-24(13-3-5-16-6-4-14-26-16)20(25)23-18-7-2-12-22-19(18)27-17-10-8-15(21)9-11-17/h2,7-12,16H,3-6,13-14H2,1H3,(H,23,25)
• InChIKey: WEBWQKIUOJITFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-fluorophenoxy)pyridin-3-yl]-3-methyl-3-[3-(oxolan-2-yl)propyl]urea
• IUPAC传统名: 1-[2-(4-fluorophenoxy)pyridin-3-yl]-3-methyl-3-[3-(oxolan-2-yl)propyl]urea
• 别名: N'-[2-(4-fluorophenoxy)pyridin-3-yl]-N-methyl-N-[3-(tetrahydrofuran-2-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 11.002746
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3404188
• LogD (pH = 7.4): 3.3403451
• Log P: 3.3404484
• 摩尔折射率: 101.7696 cm^3
• 极化性: 38.32217 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.24
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7