1-{[3-(difluoromethoxy)phenyl]methyl}-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 683216
• 分子式: C20H21F2N3O3
• 平均质量: 389.3958464
• 单一同位素质量: 389.15509799
• SMILES: N1(c2cc(NC(=O)NCc3cc(OC(F)F)ccc3)ccc2C)C(=O)CCC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)N1CCCC1=O)C)NCc1cccc(c1)OC(F)F
• InChI: InChI=1S/C20H21F2N3O3/c1-13-7-8-15(11-17(13)25-9-3-6-18(25)26)24-20(27)23-12-14-4-2-5-16(10-14)28-19(21)22/h2,4-5,7-8,10-11,19H,3,6,9,12H2,1H3,(H2,23,24,27)
• InChIKey: DOFMPCAWPYDXKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(difluoromethoxy)phenyl]methyl}-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC传统名: 1-{[3-(difluoromethoxy)phenyl]methyl}-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]urea
• 别名: N-[3-(difluoromethoxy)benzyl]-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]urea

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 2.95
• LOG S: -4.56
• 极化表面积: 70.67 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.651039
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4368477
• LogD (pH = 7.4): 3.4368474
• Log P: 3.4368477
• 摩尔折射率: 101.4945 cm^3
• 极化性: 37.54736 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6