1-[4-ethoxy-3-(trifluoromethyl)phenyl]-3-[(3R)-pyrrolidin-3-yl]urea

• ChemBase编号: 685730
• 分子式: C14H18F3N3O2
• 平均质量: 317.3068296
• 单一同位素质量: 317.13511149
• SMILES: c1(C(F)(F)F)c(ccc(NC(=O)N[C@@H]2CCNC2)c1)OCC
• Canonical SMILES: CCOc1ccc(cc1C(F)(F)F)NC(=O)N[C@H]1CNCC1
• InChI: InChI=1S/C14H18F3N3O2/c1-2-22-12-4-3-9(7-11(12)14(15,16)17)19-13(21)20-10-5-6-18-8-10/h3-4,7,10,18H,2,5-6,8H2,1H3,(H2,19,20,21)/t10-/m1/s1
• InChIKey: PTANJVLTKXKKSU-SNVBAGLBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-ethoxy-3-(trifluoromethyl)phenyl]-3-[(3R)-pyrrolidin-3-yl]urea
• IUPAC传统名: 1-[4-ethoxy-3-(trifluoromethyl)phenyl]-3-[(3R)-pyrrolidin-3-yl]urea
• 别名: N-[4-ethoxy-3-(trifluoromethyl)phenyl]-N'-[(3R)-pyrrolidin-3-yl]urea

理论计算性质

JChem

• Acid pKa: 13.88585
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.4709419
• LogD (pH = 7.4): -1.0486687
• Log P: 1.7618704
• 摩尔折射率: 76.9709 cm^3
• 极化性: 28.203049 Å^3
• 极化表面积: 62.39 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: 3
• Log P: 2.91
• LOG S: -4.0
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5