3-ethyl-1-(5-fluoro-2-methoxyphenyl)-3-[(3S,4R)-4-hydroxyoxolan-3-yl]urea

• ChemBase编号: 321534
• 分子式: C14H19FN2O4
• 平均质量: 298.3100632
• 单一同位素质量: 298.13288532
• SMILES: C(=O)(N([C@@H]1[C@@H](O)COC1)CC)Nc1cc(ccc1OC)F
• Canonical SMILES: CCN(C(=O)Nc1cc(F)ccc1OC)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C14H19FN2O4/c1-3-17(11-7-21-8-12(11)18)14(19)16-10-6-9(15)4-5-13(10)20-2/h4-6,11-12,18H,3,7-8H2,1-2H3,(H,16,19)/t11-,12-/m0/s1
• InChIKey: URQLFSMMVOCKTB-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-(5-fluoro-2-methoxyphenyl)-3-[(3S,4R)-4-hydroxyoxolan-3-yl]urea
• IUPAC传统名: 3-ethyl-1-(5-fluoro-2-methoxyphenyl)-3-[(3S,4R)-4-hydroxyoxolan-3-yl]urea
• 别名: N-ethyl-N'-(5-fluoro-2-methoxyphenyl)-N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]urea

理论计算性质

JChem

• Acid pKa: 11.549946
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8775327
• LogD (pH = 7.4): 0.8775039
• Log P: 0.8775331
• 摩尔折射率: 75.5265 cm^3
• 极化性: 28.445143 Å^3
• 极化表面积: 71.03 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: 4
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.2
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 4