2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(4-methyl-2-oxo-2H-chromen-7-yl)piperidine-1-carboxamide

• ChemBase编号: 390273
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: c1(nc(no1)C)C1N(C(=O)Nc2cc3oc(=O)cc(c3cc2)C)CCCC1
• Canonical SMILES: Cc1noc(n1)C1CCCCN1C(=O)Nc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C19H20N4O4/c1-11-9-17(24)26-16-10-13(6-7-14(11)16)21-19(25)23-8-4-3-5-15(23)18-20-12(2)22-27-18/h6-7,9-10,15H,3-5,8H2,1-2H3,(H,21,25)
• InChIKey: WHSOJEGXBXJAGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(4-methyl-2-oxo-2H-chromen-7-yl)piperidine-1-carboxamide
• IUPAC传统名: 2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(4-methyl-2-oxochromen-7-yl)piperidine-1-carboxamide
• 别名: 2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(4-methyl-2-oxo-2H-chromen-7-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.981861
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7247102
• LogD (pH = 7.4): 2.7247093
• Log P: 2.7247102
• 摩尔折射率: 100.2311 cm^3
• 极化性: 36.725536 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.23
• 极化表面积: 101.47 Å^2
• 可自由旋转的化学键: 2