N-ethyl-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]acetamide

• ChemBase编号: 660542
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: c1(nc2c([nH]1)ccc(c2)C)SCC(=O)N(Cc1nc(on1)CCC)CC
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)CSc1nc2c([nH]1)ccc(c2)C)CC
• InChI: InChI=1S/C18H23N5O2S/c1-4-6-16-21-15(22-25-16)10-23(5-2)17(24)11-26-18-19-13-8-7-12(3)9-14(13)20-18/h7-9H,4-6,10-11H2,1-3H3,(H,19,20)
• InChIKey: CAYIYMPKBDZSSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]acetamide
• IUPAC传统名: N-ethyl-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]acetamide
• 别名: N-ethyl-2-[(5-methyl-1H-benzimidazol-2-yl)thio]-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.663234
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5962486
• LogD (pH = 7.4): 3.6469088
• Log P: 3.6478038
• 摩尔折射率: 103.2463 cm^3
• 极化性: 40.038815 Å^3
• 极化表面积: 87.91 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: 1
• Log P: 3.1
• LOG S: -4.57
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 8