2-chloro-5-({[1-(dimethyl-1,3-thiazol-4-yl)ethyl]carbamoyl}amino)-N-ethylbenzamide

• ChemBase编号: 674248
• 分子式: C17H21ClN4O2S
• 平均质量: 380.89224
• 单一同位素质量: 380.10737461
• SMILES: c1(nc(sc1C)C)C(NC(=O)Nc1cc(C(=O)NCC)c(cc1)Cl)C
• Canonical SMILES: CCNC(=O)c1cc(ccc1Cl)NC(=O)NC(c1nc(sc1C)C)C
• InChI: InChI=1S/C17H21ClN4O2S/c1-5-19-16(23)13-8-12(6-7-14(13)18)22-17(24)20-9(2)15-10(3)25-11(4)21-15/h6-9H,5H2,1-4H3,(H,19,23)(H2,20,22,24)
• InChIKey: WOKCQHNCSKHWOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-({[1-(dimethyl-1,3-thiazol-4-yl)ethyl]carbamoyl}amino)-N-ethylbenzamide
• IUPAC传统名: 2-chloro-5-({[1-(dimethyl-1,3-thiazol-4-yl)ethyl]carbamoyl}amino)-N-ethylbenzamide
• 别名: 2-chloro-5-[({[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]amino}carbonyl)amino]-N-ethylbenzamide

理论计算性质

JChem

• Acid pKa: 12.949164
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.9353726
• LogD (pH = 7.4): 2.9386404
• Log P: 2.9386833
• 摩尔折射率: 101.3126 cm^3
• 极化性: 37.552555 Å^3
• 极化表面积: 83.12 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: 3
• Log P: 2.63
• LOG S: -4.22
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 5