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

• ChemBase编号: 754115
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: n1c(c(sc1CCC)CNC(=O)Nc1cc(N2C(=O)CCC2)ccc1)C
• Canonical SMILES: CCCc1nc(c(s1)CNC(=O)Nc1cccc(c1)N1CCCC1=O)C
• InChI: InChI=1S/C19H24N4O2S/c1-3-6-17-21-13(2)16(26-17)12-20-19(25)22-14-7-4-8-15(11-14)23-10-5-9-18(23)24/h4,7-8,11H,3,5-6,9-10,12H2,1-2H3,(H2,20,22,25)
• InChIKey: JDWPTJIYHJZRRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.249544
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3439145
• LogD (pH = 7.4): 2.3450952
• Log P: 2.345111
• 摩尔折射率: 103.2338 cm^3
• 极化性: 38.770416 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.32
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6