6-methoxy-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 342566
• 分子式: C18H17N5O4
• 平均质量: 367.35868
• 单一同位素质量: 367.12805405
• SMILES: c1(nc(on1)CNC(=O)C1Cc2c(OC1)ccc(c2)OC)c1ncccn1
• Canonical SMILES: COc1ccc2c(c1)CC(CO2)C(=O)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C18H17N5O4/c1-25-13-3-4-14-11(8-13)7-12(10-26-14)18(24)21-9-15-22-17(23-27-15)16-19-5-2-6-20-16/h2-6,8,12H,7,9-10H2,1H3,(H,21,24)
• InChIKey: JSBLCQZXEGKDOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 6-methoxy-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 6-methoxy-N-{[3-(2-pyrimidinyl)-1,2,4-oxadiazol-5-yl]methyl}-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.226471
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.7263181
• LogD (pH = 7.4): 1.7263123
• Log P: 1.7263182
• 摩尔折射率: 116.6058 cm^3
• 极化性: 35.845158 Å^3
• 极化表面积: 112.26 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: 8
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.64
• 极化表面积: 112.26 Å^2
• 可自由旋转的化学键: 5