N-(2,3-dihydro-1H-inden-2-yl)-5-ethyl-N-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 637600
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: c1(C(=O)N(C2Cc3c(C2)cccc3)CCC)noc(c1)CC
• Canonical SMILES: CCCN(C(=O)c1noc(c1)CC)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H22N2O2/c1-3-9-20(18(21)17-12-16(4-2)22-19-17)15-10-13-7-5-6-8-14(13)11-15/h5-8,12,15H,3-4,9-11H2,1-2H3
• InChIKey: OMALCGKQBPNHPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-5-ethyl-N-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-5-ethyl-N-propyl-1,2-oxazole-3-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-5-ethyl-N-propylisoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.735838
• LogD (pH = 7.4): 3.735838
• Log P: 3.735838
• 摩尔折射率: 87.2935 cm^3
• 极化性: 32.668602 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.66
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5