1-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-methylurea

• ChemBase编号: 792582
• 分子式: C15H19F3N2O4
• 平均质量: 348.3175696
• 单一同位素质量: 348.12969176
• SMILES: C(=O)(N([C@@H]1[C@@H](O)COC1)C)Nc1cc(C(F)(F)F)ccc1OCC
• Canonical SMILES: CCOc1ccc(cc1NC(=O)N([C@H]1COC[C@@H]1O)C)C(F)(F)F
• InChI: InChI=1S/C15H19F3N2O4/c1-3-24-13-5-4-9(15(16,17)18)6-10(13)19-14(22)20(2)11-7-23-8-12(11)21/h4-6,11-12,21H,3,7-8H2,1-2H3,(H,19,22)/t11-,12-/m0/s1
• InChIKey: SANMPPMPOGMROX-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-methylurea
• IUPAC传统名: 1-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-methylurea
• 别名: N'-[2-ethoxy-5-(trifluoromethyl)phenyl]-N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 11.7105875
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6126794
• LogD (pH = 7.4): 1.6126595
• Log P: 1.6126796
• 摩尔折射率: 81.2838 cm^3
• 极化性: 29.966425 Å^3
• 极化表面积: 71.03 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: 4
• 质子供体: 2
• Log P: 2.57
• LOG S: -3.94
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 5