3-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-1-(5-fluoropyridin-3-yl)urea

• ChemBase编号: 821104
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: C(=O)(Nc1cc(F)cnc1)NCCC1(CC(OCC1)(C)C)c1ccccc1
• Canonical SMILES: O=C(Nc1cncc(c1)F)NCCC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C21H26FN3O2/c1-20(2)15-21(9-11-27-20,16-6-4-3-5-7-16)8-10-24-19(26)25-18-12-17(22)13-23-14-18/h3-7,12-14H,8-11,15H2,1-2H3,(H2,24,25,26)
• InChIKey: BDDRNGSTBAKARB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-1-(5-fluoropyridin-3-yl)urea
• IUPAC传统名: 3-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-1-(5-fluoropyridin-3-yl)urea
• 别名: N-[2-(2,2-dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]-N'-(5-fluoropyridin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 11.904288
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9454298
• LogD (pH = 7.4): 2.9455068
• Log P: 2.9455209
• 摩尔折射率: 104.1525 cm^3
• 极化性: 39.398136 Å^3
• 极化表面积: 63.25 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: 3
• 质子供体: 2
• Log P: 3.97
• LOG S: -5.3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5