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

• ChemBase编号: 648768
• 分子式: C17H15N3O3S
• 平均质量: 341.3843
• 单一同位素质量: 341.08341236
• SMILES: n1c(onc1CNC(=O)C1Cc2c(OC1)cccc2)c1sccc1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCc1noc(n1)c1cccs1
• InChI: InChI=1S/C17H15N3O3S/c21-16(12-8-11-4-1-2-5-13(11)22-10-12)18-9-15-19-17(23-20-15)14-6-3-7-24-14/h1-7,12H,8-10H2,(H,18,21)
• InChIKey: LNSHQYXVSRBSEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.587023
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7891784
• LogD (pH = 7.4): 2.7891757
• Log P: 2.7891784
• 摩尔折射率: 99.9675 cm^3
• 极化性: 34.38887 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.76
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4