2-(2,3-dihydro-1H-inden-5-yloxy)-2-methyl-N-(1,2-oxazol-3-ylmethyl)propanamide

• ChemBase编号: 582190
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: C(=O)(C(Oc1cc2c(cc1)CCC2)(C)C)NCc1nocc1
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)CCC2)(C)C)NCc1nocc1
• InChI: InChI=1S/C17H20N2O3/c1-17(2,16(20)18-11-14-8-9-21-19-14)22-15-7-6-12-4-3-5-13(12)10-15/h6-10H,3-5,11H2,1-2H3,(H,18,20)
• InChIKey: GKLWAHXYPLFJJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-5-yloxy)-2-methyl-N-(1,2-oxazol-3-ylmethyl)propanamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-5-yloxy)-2-methyl-N-(1,2-oxazol-3-ylmethyl)propanamide
• 别名: 2-(2,3-dihydro-1H-inden-5-yloxy)-N-(3-isoxazolylmethyl)-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 12.629843
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8899972
• LogD (pH = 7.4): 2.889995
• Log P: 2.8899975
• 摩尔折射率: 82.9455 cm^3
• 极化性: 31.647251 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: 2.31
• LOG S: -2.99
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5