N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2-{[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]sulfanyl}acetamide

• ChemBase编号: 622632
• 分子式: C17H17N3O4S
• 平均质量: 359.39958
• 单一同位素质量: 359.09397704
• SMILES: n1c(onc1C)CSCC(=O)Nc1cc2c(oc(=O)cc2C)cc1C
• Canonical SMILES: O=C(Nc1cc2c(C)cc(=O)oc2cc1C)CSCc1onc(n1)C
• InChI: InChI=1S/C17H17N3O4S/c1-9-5-17(22)23-14-4-10(2)13(6-12(9)14)19-15(21)7-25-8-16-18-11(3)20-24-16/h4-6H,7-8H2,1-3H3,(H,19,21)
• InChIKey: ODOMNHFRWQOJKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2-{[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]sulfanyl}acetamide
• IUPAC传统名: N-(4,7-dimethyl-2-oxochromen-6-yl)-2-{[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]sulfanyl}acetamide
• 别名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2-{[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]thio}acetamide

理论计算性质

JChem

• Acid pKa: 13.979234
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2613475
• LogD (pH = 7.4): 2.2613475
• Log P: 2.2613475
• 摩尔折射率: 97.5427 cm^3
• 极化性: 35.622635 Å^3
• 极化表面积: 94.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.01
• 极化表面积: 98.23 Å^2
• 可自由旋转的化学键: 5