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

• ChemBase编号: 402478
• 分子式: C15H17N3O3S
• 平均质量: 319.37878
• 单一同位素质量: 319.09906242
• SMILES: n1c(noc1CNC(=O)C1Cc2c(OC1)cccc2)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)C1COc2c(C1)cccc2
• InChI: InChI=1S/C15H17N3O3S/c1-22-9-13-17-14(21-18-13)7-16-15(19)11-6-10-4-2-3-5-12(10)20-8-11/h2-5,11H,6-9H2,1H3,(H,16,19)
• InChIKey: OKPXUPVXUBZPEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.306555
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8579328
• LogD (pH = 7.4): 1.8579279
• Log P: 1.8579328
• 摩尔折射率: 84.8969 cm^3
• 极化性: 32.181515 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.61
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5