2-({2-[(2,5-dimethylphenyl)carbamoyl]ethyl}amino)-N-(1,3-thiazol-2-yl)propanamide

• ChemBase编号: 390451
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: N(c1nccs1)C(=O)C(NCCC(=O)Nc1c(ccc(c1)C)C)C
• Canonical SMILES: O=C(Nc1cc(C)ccc1C)CCNC(C(=O)Nc1nccs1)C
• InChI: InChI=1S/C17H22N4O2S/c1-11-4-5-12(2)14(10-11)20-15(22)6-7-18-13(3)16(23)21-17-19-8-9-24-17/h4-5,8-10,13,18H,6-7H2,1-3H3,(H,20,22)(H,19,21,23)
• InChIKey: YZMBVMBKGBSTAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[(2,5-dimethylphenyl)carbamoyl]ethyl}amino)-N-(1,3-thiazol-2-yl)propanamide
• IUPAC传统名: 2-({2-[(2,5-dimethylphenyl)carbamoyl]ethyl}amino)-N-(1,3-thiazol-2-yl)propanamide
• 别名: 2-({3-[(2,5-dimethylphenyl)amino]-3-oxopropyl}amino)-N-1,3-thiazol-2-ylpropanamide

理论计算性质

JChem

• Acid pKa: 10.586088
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.5453004
• LogD (pH = 7.4): 2.256305
• Log P: 2.8073545
• 摩尔折射率: 97.3746 cm^3
• 极化性: 36.22657 Å^3
• 极化表面积: 83.12 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: 4
• 质子供体: 3
• Log P: 1.9
• LOG S: -3.35
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 7