4-chloro-N,N-diethyl-3-({[2-(1,3-thiazol-2-yl)ethyl]carbamoyl}amino)benzamide

• ChemBase编号: 744345
• 分子式: C17H21ClN4O2S
• 平均质量: 380.89224
• 单一同位素质量: 380.10737461
• SMILES: C(=O)(c1cc(NC(=O)NCCc2nccs2)c(cc1)Cl)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)NC(=O)NCCc1nccs1)Cl)CC
• InChI: InChI=1S/C17H21ClN4O2S/c1-3-22(4-2)16(23)12-5-6-13(18)14(11-12)21-17(24)20-8-7-15-19-9-10-25-15/h5-6,9-11H,3-4,7-8H2,1-2H3,(H2,20,21,24)
• InChIKey: GLVSAOWOZSVZDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.032552
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4098003
• LogD (pH = 7.4): 2.4101703
• Log P: 2.4101849
• 摩尔折射率: 101.5156 cm^3
• 极化性: 37.711605 Å^3
• 极化表面积: 74.33 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: 3
• 质子供体: 2
• Log P: 2.61
• LOG S: -4.21
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7