N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 675557
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: c1(noc(c1)CCC)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: CCCc1onc(c1)C(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C17H20N2O3/c1-2-5-14-9-15(19-22-14)17(20)18-10-12-8-13-6-3-4-7-16(13)21-11-12/h3-4,6-7,9,12H,2,5,8,10-11H2,1H3,(H,18,20)
• InChIKey: OETZFCPVCJSCGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5-propyl-1,2-oxazole-3-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-5-propylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.411229
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7530699
• LogD (pH = 7.4): 2.7530663
• Log P: 2.75307
• 摩尔折射率: 83.8498 cm^3
• 极化性: 31.52265 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.6
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5