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

• ChemBase编号: 502794
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: n1c(onc1CC)CNC(=O)C1Cc2c(OC1)cccc2
• Canonical SMILES: CCc1noc(n1)CNC(=O)C1COc2c(C1)cccc2
• InChI: InChI=1S/C15H17N3O3/c1-2-13-17-14(21-18-13)8-16-15(19)11-7-10-5-3-4-6-12(10)20-9-11/h3-6,11H,2,7-9H2,1H3,(H,16,19)
• InChIKey: GCVXKLKANRMECN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.3179455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9551778
• LogD (pH = 7.4): 1.9551731
• Log P: 1.9551779
• 摩尔折射率: 77.0436 cm^3
• 极化性: 29.039206 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: 1.16
• LOG S: -2.29
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4