2-chloro-5-[({2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}carbamoyl)amino]-N,N-dimethylbenzamide

• ChemBase编号: 702889
• 分子式: C15H18ClN5O4
• 平均质量: 367.78752
• 单一同位素质量: 367.10473176
• SMILES: c1(C(=O)N(C)C)c(ccc(c1)NC(=O)NCCc1nc(on1)CO)Cl
• Canonical SMILES: OCc1onc(n1)CCNC(=O)Nc1ccc(c(c1)C(=O)N(C)C)Cl
• InChI: InChI=1S/C15H18ClN5O4/c1-21(2)14(23)10-7-9(3-4-11(10)16)18-15(24)17-6-5-12-19-13(8-22)25-20-12/h3-4,7,22H,5-6,8H2,1-2H3,(H2,17,18,24)
• InChIKey: IZMOWFLTCLWPAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.682876
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.69443655
• LogD (pH = 7.4): 0.6944344
• Log P: 0.69443667
• 摩尔折射率: 93.7527 cm^3
• 极化性: 33.958305 Å^3
• 极化表面积: 120.59 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: 6
• 质子供体: 3
• Log P: 0.21
• LOG S: -3.37
• 极化表面积: 120.59 Å^2
• 可自由旋转的化学键: 6