N,N,2-trimethyl-3-{[({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)carbamoyl]amino}benzamide

• ChemBase编号: 507411
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: n1c(noc1CNC(=O)Nc1c(c(C(=O)N(C)C)ccc1)C)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)Nc1cccc(c1C)C(=O)N(C)C
• InChI: InChI=1S/C16H21N5O3S/c1-10-11(15(22)21(2)3)6-5-7-12(10)18-16(23)17-8-14-19-13(9-25-4)20-24-14/h5-7H,8-9H2,1-4H3,(H2,17,18,23)
• InChIKey: VMTGTOUIPMEZOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,2-trimethyl-3-{[({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)carbamoyl]amino}benzamide
• IUPAC传统名: N,N,2-trimethyl-3-{[({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)carbamoyl]amino}benzamide
• 别名: N,N,2-trimethyl-3-({[({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)amino]carbonyl}amino)benzamide

理论计算性质

JChem

• Acid pKa: 13.381416
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7934488
• LogD (pH = 7.4): 1.7934484
• Log P: 1.7934489
• 摩尔折射率: 100.0677 cm^3
• 极化性: 36.14807 Å^3
• 极化表面积: 100.36 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: 5
• 质子供体: 2
• Log P: 0.47
• LOG S: -2.25
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 6