3-[(2,3-difluoro-4-methoxyphenyl)methyl]-1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 715677
• 分子式: C20H21F2N3O3
• 平均质量: 389.3958464
• 单一同位素质量: 389.15509799
• SMILES: N1(C(=O)CCC1C)c1ccc(NC(=O)NCc2c(c(c(cc2)OC)F)F)cc1
• Canonical SMILES: COc1ccc(c(c1F)F)CNC(=O)Nc1ccc(cc1)N1C(C)CCC1=O
• InChI: InChI=1S/C20H21F2N3O3/c1-12-3-10-17(26)25(12)15-7-5-14(6-8-15)24-20(27)23-11-13-4-9-16(28-2)19(22)18(13)21/h4-9,12H,3,10-11H2,1-2H3,(H2,23,24,27)
• InChIKey: KABJIVIIXREPFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,3-difluoro-4-methoxyphenyl)methyl]-1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC传统名: 3-[(2,3-difluoro-4-methoxyphenyl)methyl]-1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea
• 别名: N-(2,3-difluoro-4-methoxybenzyl)-N'-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.679423
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6986468
• LogD (pH = 7.4): 2.6986465
• Log P: 2.6986468
• 摩尔折射率: 101.296 cm^3
• 极化性: 37.55286 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.51
• LOG S: -4.18
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5