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

• ChemBase编号: 821322
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: n1c(sc(c1C)C)CCNC(=O)Nc1ccc(N2C(=O)CCC2C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1C(C)CCC1=O)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C19H24N4O2S/c1-12-4-9-18(24)23(12)16-7-5-15(6-8-16)22-19(25)20-11-10-17-21-13(2)14(3)26-17/h5-8,12H,4,9-11H2,1-3H3,(H2,20,22,25)
• InChIKey: OJYFHJOBWRIKSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.712972
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3159478
• LogD (pH = 7.4): 2.3171022
• Log P: 2.3171172
• 摩尔折射率: 103.2826 cm^3
• 极化性: 38.771603 Å^3
• 极化表面积: 74.33 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: 2.92
• LOG S: -4.41
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5