3-({[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]carbamoyl}amino)-N-(1,3-thiazol-2-yl)propanamide

• ChemBase编号: 449746
• 分子式: C18H21N5O3S
• 平均质量: 387.45604
• 单一同位素质量: 387.13651056
• SMILES: N1(C(=O)CCC1C)c1ccc(NC(=O)NCCC(=O)Nc2nccs2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1C(C)CCC1=O)NCCC(=O)Nc1nccs1
• InChI: InChI=1S/C18H21N5O3S/c1-12-2-7-16(25)23(12)14-5-3-13(4-6-14)21-17(26)19-9-8-15(24)22-18-20-10-11-27-18/h3-6,10-12H,2,7-9H2,1H3,(H2,19,21,26)(H,20,22,24)
• InChIKey: ZNTPDYGQCGWJJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]carbamoyl}amino)-N-(1,3-thiazol-2-yl)propanamide
• IUPAC传统名: 3-({[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]carbamoyl}amino)-N-(1,3-thiazol-2-yl)propanamide
• 别名: N~3~-({[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]amino}carbonyl)-N~1~-1,3-thiazol-2-yl-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 10.768337
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3387786
• LogD (pH = 7.4): 1.3386052
• Log P: 1.3387818
• 摩尔折射率: 103.5304 cm^3
• 极化性: 38.36394 Å^3
• 极化表面积: 103.43 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: 4
• 质子供体: 3
• Log P: 1.66
• LOG S: -3.44
• 极化表面积: 103.43 Å^2
• 可自由旋转的化学键: 6