2-{[(3,5-dimethylphenyl)methyl]sulfanyl}-N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide

• ChemBase编号: 409974
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: n1c(noc1C(C)C)CN(C(=O)CSCc1cc(cc(c1)C)C)C
• Canonical SMILES: Cc1cc(CSCC(=O)N(Cc2noc(n2)C(C)C)C)cc(c1)C
• InChI: InChI=1S/C18H25N3O2S/c1-12(2)18-19-16(20-23-18)9-21(5)17(22)11-24-10-15-7-13(3)6-14(4)8-15/h6-8,12H,9-11H2,1-5H3
• InChIKey: SXEFIQCMTVSBIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3,5-dimethylphenyl)methyl]sulfanyl}-N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide
• IUPAC传统名: 2-{[(3,5-dimethylphenyl)methyl]sulfanyl}-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylacetamide
• 别名: 2-[(3,5-dimethylbenzyl)thio]-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0651617
• LogD (pH = 7.4): 4.0651617
• Log P: 4.0651617
• 摩尔折射率: 99.8652 cm^3
• 极化性: 37.48696 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 3.5
• LOG S: -4.72
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 7