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

• ChemBase编号: 465434
• 分子式: C14H18ClFN2O3
• 平均质量: 316.7557232
• 单一同位素质量: 316.09899835
• SMILES: C(=O)(N([C@@H]1[C@@H](O)COC1)CC)Nc1c(cc(c(c1)C)F)Cl
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)C(=O)Nc1cc(C)c(cc1Cl)F
• InChI: InChI=1S/C14H18ClFN2O3/c1-3-18(12-6-21-7-13(12)19)14(20)17-11-4-8(2)10(16)5-9(11)15/h4-5,12-13,19H,3,6-7H2,1-2H3,(H,17,20)/t12-,13-/m0/s1
• InChIKey: PMWCBQNMLZQQNA-STQMWFEESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.171176
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1526704
• LogD (pH = 7.4): 2.1526635
• Log P: 2.1526704
• 摩尔折射率: 78.9093 cm^3
• 极化性: 29.598492 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.28
• LOG S: -2.6
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3