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

• ChemBase编号: 665526
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: n1c(noc1CNC(=O)Nc1c(CCC(=O)N(C)C)cccc1)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)Nc1ccccc1CCC(=O)N(C)C
• InChI: InChI=1S/C17H23N5O3S/c1-22(2)16(23)9-8-12-6-4-5-7-13(12)19-17(24)18-10-15-20-14(11-26-3)21-25-15/h4-7H,8-11H2,1-3H3,(H2,18,19,24)
• InChIKey: CIQLYAMAZWKMBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.237531
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.790369
• LogD (pH = 7.4): 1.7903684
• Log P: 1.790369
• 摩尔折射率: 103.6789 cm^3
• 极化性: 38.26014 Å^3
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.71
• LOG S: -2.56
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 8