3-ethyl-1-[2-methyl-3-(pyrrolidin-1-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea

• ChemBase编号: 764848
• 分子式: C16H22F3N3O
• 平均质量: 329.3605896
• 单一同位素质量: 329.171497
• SMILES: C(=O)(Nc1c(c(N2CCCC2)ccc1)C)N(CC(F)(F)F)CC
• Canonical SMILES: CCN(C(=O)Nc1cccc(c1C)N1CCCC1)CC(F)(F)F
• InChI: InChI=1S/C16H22F3N3O/c1-3-21(11-16(17,18)19)15(23)20-13-7-6-8-14(12(13)2)22-9-4-5-10-22/h6-8H,3-5,9-11H2,1-2H3,(H,20,23)
• InChIKey: USKGSFDPJMDHIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-[2-methyl-3-(pyrrolidin-1-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea
• IUPAC传统名: 3-ethyl-1-[2-methyl-3-(pyrrolidin-1-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea
• 别名: N-ethyl-N'-(2-methyl-3-pyrrolidin-1-ylphenyl)-N-(2,2,2-trifluoroethyl)urea

理论计算性质

JChem

• Acid pKa: 13.444427
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.609143
• LogD (pH = 7.4): 3.6631947
• Log P: 3.6639297
• 摩尔折射率: 86.6006 cm^3
• 极化性: 30.67462 Å^3
• 极化表面积: 35.58 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: 1
• 质子供体: 1
• Log P: 3.81
• LOG S: -4.86
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5