N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-[(4-methylphenyl)sulfanyl]propanamide

• ChemBase编号: 399030
• 分子式: C14H17N3O2S
• 平均质量: 291.36868
• 单一同位素质量: 291.1041478
• SMILES: n1nc(oc1CNC(=O)C(Sc1ccc(cc1)C)C)C
• Canonical SMILES: Cc1ccc(cc1)SC(C(=O)NCc1nnc(o1)C)C
• InChI: InChI=1S/C14H17N3O2S/c1-9-4-6-12(7-5-9)20-10(2)14(18)15-8-13-17-16-11(3)19-13/h4-7,10H,8H2,1-3H3,(H,15,18)
• InChIKey: ZNENENSGXQKPCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-[(4-methylphenyl)sulfanyl]propanamide
• IUPAC传统名: N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-[(4-methylphenyl)sulfanyl]propanamide
• 别名: N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-[(4-methylphenyl)thio]propanamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.1691754
• LogD (pH = 7.4): 1.1691709
• Log P: 1.1691755
• 摩尔折射率: 80.609 cm^3
• 极化性: 30.194668 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.316941
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 1.83
• LOG S: -2.89
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4