1-[4-(difluoromethoxy)-2-methylphenyl]-3-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}urea

• ChemBase编号: 347956
• 分子式: C17H23F2N3O4
• 平均质量: 371.3790264
• 单一同位素质量: 371.16566267
• SMILES: N1(C(=O)CC(C1)CNC(=O)Nc1c(cc(OC(F)F)cc1)C)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)CNC(=O)Nc1ccc(cc1C)OC(F)F
• InChI: InChI=1S/C17H23F2N3O4/c1-11-7-13(26-16(18)19)3-4-14(11)21-17(24)20-9-12-8-15(23)22(10-12)5-6-25-2/h3-4,7,12,16H,5-6,8-10H2,1-2H3,(H2,20,21,24)
• InChIKey: UAQMXESHACOTNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(difluoromethoxy)-2-methylphenyl]-3-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}urea
• IUPAC传统名: 1-[4-(difluoromethoxy)-2-methylphenyl]-3-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}urea
• 别名: N-[4-(difluoromethoxy)-2-methylphenyl]-N'-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 14.231343
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4691143
• LogD (pH = 7.4): 1.4691143
• Log P: 1.4691143
• 摩尔折射率: 92.246 cm^3
• 极化性: 34.310173 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.59
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8