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

• ChemBase编号: 371951
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: c1(oc(nn1)C(C)C)C(NC(=O)CSc1nc2c([nH]1)ccc(c2)C)C
• Canonical SMILES: O=C(NC(c1nnc(o1)C(C)C)C)CSc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C17H21N5O2S/c1-9(2)15-21-22-16(24-15)11(4)18-14(23)8-25-17-19-12-6-5-10(3)7-13(12)20-17/h5-7,9,11H,8H2,1-4H3,(H,18,23)(H,19,20)
• InChIKey: MWKJPKUYZYHTCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.651388
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3318388
• LogD (pH = 7.4): 2.382303
• Log P: 2.383206
• 摩尔折射率: 98.1942 cm^3
• 极化性: 38.199112 Å^3
• 极化表面积: 96.7 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: 3.03
• LOG S: -4.4
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 6