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

• ChemBase编号: 530904
• 分子式: C16H19ClN4O2S
• 平均质量: 366.86566
• 单一同位素质量: 366.09172455
• SMILES: s1c(c(nc1CCNC(=O)Nc1ccc(C(=O)NCC)cc1)C)Cl
• Canonical SMILES: CCNC(=O)c1ccc(cc1)NC(=O)NCCc1nc(c(s1)Cl)C
• InChI: InChI=1S/C16H19ClN4O2S/c1-3-18-15(22)11-4-6-12(7-5-11)21-16(23)19-9-8-13-20-10(2)14(17)24-13/h4-7H,3,8-9H2,1-2H3,(H,18,22)(H2,19,21,23)
• InChIKey: AISNGTLKWPAENF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.980855
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.1270397
• LogD (pH = 7.4): 2.1270654
• Log P: 2.1270669
• 摩尔折射率: 95.6217 cm^3
• 极化性: 35.85348 Å^3
• 极化表面积: 83.12 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: 3
• 质子供体: 3
• Log P: 2.96
• LOG S: -4.4
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 6