N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-2,3-dihydro-1-benzofuran-5-carboxamide

• ChemBase编号: 642363
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: n1oc(c(c1C)CCCNC(=O)c1cc2c(OCC2)cc1)C
• Canonical SMILES: O=C(c1ccc2c(c1)CCO2)NCCCc1c(C)noc1C
• InChI: InChI=1S/C17H20N2O3/c1-11-15(12(2)22-19-11)4-3-8-18-17(20)14-5-6-16-13(10-14)7-9-21-16/h5-6,10H,3-4,7-9H2,1-2H3,(H,18,20)
• InChIKey: CRKZCSWINBHGIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-2,3-dihydro-1-benzofuran-5-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-2,3-dihydro-1-benzofuran-5-carboxamide
• 别名: N-[3-(3,5-dimethyl-4-isoxazolyl)propyl]-2,3-dihydro-1-benzofuran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.104297
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0829048
• LogD (pH = 7.4): 2.0829587
• Log P: 2.0829594
• 摩尔折射率: 84.9577 cm^3
• 极化性: 31.356457 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: 1.86
• LOG S: -4.63
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5