1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]urea

• ChemBase编号: 318021
• 分子式: C16H19F4N3O3
• 平均质量: 377.3339728
• 单一同位素质量: 377.13625436
• SMILES: c1(C(F)(F)F)c(c(NC(=O)N[C@@H]2[C@@H](N3CCOCC3)COC2)ccc1)F
• Canonical SMILES: O=C(Nc1cccc(c1F)C(F)(F)F)N[C@H]1COC[C@@H]1N1CCOCC1
• InChI: InChI=1S/C16H19F4N3O3/c17-14-10(16(18,19)20)2-1-3-11(14)21-15(24)22-12-8-26-9-13(12)23-4-6-25-7-5-23/h1-3,12-13H,4-9H2,(H2,21,22,24)/t12-,13-/m0/s1
• InChIKey: VCYMJWZGJSKXFT-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]urea
• IUPAC传统名: 1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]urea
• 别名: N-[2-fluoro-3-(trifluoromethyl)phenyl]-N'-[(3R*,4R*)-4-morpholin-4-yltetrahydrofuran-3-yl]urea

理论计算性质

JChem

• Acid pKa: 11.4076
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.459074
• LogD (pH = 7.4): 1.8156638
• Log P: 1.822815
• 摩尔折射率: 86.193 cm^3
• 极化性: 31.750242 Å^3
• 极化表面积: 62.83 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: 2.6
• LOG S: -4.17
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 4