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

• ChemBase编号: 407499
• 分子式: C17H15N3O4
• 平均质量: 325.3187
• 单一同位素质量: 325.10625598
• SMILES: n1c(onc1CNC(=O)C1Cc2c(OC1)cccc2)c1occc1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C17H15N3O4/c21-16(12-8-11-4-1-2-5-13(11)23-10-12)18-9-15-19-17(24-20-15)14-6-3-7-22-14/h1-7,12H,8-10H2,(H,18,21)
• InChIKey: XRQKSFDKACCJFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.450077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2051435
• LogD (pH = 7.4): 2.20514
• Log P: 2.2051437
• 摩尔折射率: 95.4685 cm^3
• 极化性: 32.601574 Å^3
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.95
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 4