3-{[4-methyl-3-(2-oxoimidazolidin-1-yl)phenyl]formamido}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase编号: 734002
• 分子式: C17H19N5O3S
• 平均质量: 373.42946
• 单一同位素质量: 373.12086049
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCCC(=O)Nc2nccs2)ccc1C
• Canonical SMILES: O=C(Nc1nccs1)CCNC(=O)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C17H19N5O3S/c1-11-2-3-12(10-13(11)22-8-6-20-17(22)25)15(24)18-5-4-14(23)21-16-19-7-9-26-16/h2-3,7,9-10H,4-6,8H2,1H3,(H,18,24)(H,20,25)(H,19,21,23)
• InChIKey: UAVZTBZWSDWAEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-methyl-3-(2-oxoimidazolidin-1-yl)phenyl]formamido}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC传统名: 3-{[4-methyl-3-(2-oxoimidazolidin-1-yl)phenyl]formamido}-N-(1,3-thiazol-2-yl)propanamide
• 别名: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]benzamide (non-preferred name)

理论计算性质

JChem

• LogD (pH = 7.4): 0.87352985
• Log P: 0.87370634
• 摩尔折射率: 98.4006 cm^3
• 极化性: 36.267044 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
• Acid pKa: 10.7688
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.8737028

Provided by Chembridge

• Log P: 0.54
• LOG S: -2.38
• 极化表面积: 103.43 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 3