2-chloro-4-({[3-(dimethyl-1,2-oxazol-4-yl)propyl]carbamoyl}amino)benzamide

• ChemBase编号: 368643
• 分子式: C16H19ClN4O3
• 平均质量: 350.80006
• 单一同位素质量: 350.11456817
• SMILES: c1(c(cc(NC(=O)NCCCc2c(onc2C)C)cc1)Cl)C(=O)N
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)C(=O)N)NCCCc1c(C)noc1C
• InChI: InChI=1S/C16H19ClN4O3/c1-9-12(10(2)24-21-9)4-3-7-19-16(23)20-11-5-6-13(15(18)22)14(17)8-11/h5-6,8H,3-4,7H2,1-2H3,(H2,18,22)(H2,19,20,23)
• InChIKey: DPKHOCNGGYPQDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-({[3-(dimethyl-1,2-oxazol-4-yl)propyl]carbamoyl}amino)benzamide
• IUPAC传统名: 2-chloro-4-({[3-(dimethyl-1,2-oxazol-4-yl)propyl]carbamoyl}amino)benzamide
• 别名: 2-chloro-4-[({[3-(3,5-dimethylisoxazol-4-yl)propyl]amino}carbonyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 12.595036
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.7088971
• LogD (pH = 7.4): 1.70895
• Log P: 1.7089516
• 摩尔折射率: 93.5294 cm^3
• 极化性: 33.953663 Å^3
• 极化表面积: 110.25 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: 4
• 质子供体: 3
• Log P: 2.12
• LOG S: -3.57
• 极化表面积: 110.25 Å^2
• 可自由旋转的化学键: 6