1-butyl-3-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-1-(pyridin-4-ylmethyl)urea

• ChemBase编号: 693011
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1(c2cc(NC(=O)N(Cc3ccncc3)CCCC)ccc2)C(=O)CCC1C
• Canonical SMILES: CCCCN(C(=O)Nc1cccc(c1)N1C(C)CCC1=O)Cc1ccncc1
• InChI: InChI=1S/C22H28N4O2/c1-3-4-14-25(16-18-10-12-23-13-11-18)22(28)24-19-6-5-7-20(15-19)26-17(2)8-9-21(26)27/h5-7,10-13,15,17H,3-4,8-9,14,16H2,1-2H3,(H,24,28)
• InChIKey: ZRTZFIXJRWXYIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-3-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-1-(pyridin-4-ylmethyl)urea
• IUPAC传统名: 1-butyl-3-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-1-(pyridin-4-ylmethyl)urea
• 别名: N-butyl-N'-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-N-(pyridin-4-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.100145
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.791226
• LogD (pH = 7.4): 2.8991966
• Log P: 2.900817
• 摩尔折射率: 111.0134 cm^3
• 极化性: 42.073986 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.1
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7