N-(2,3-dihydro-1H-inden-1-yl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 448725
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: C1(C(=O)NC2c3c(CC2)cccc3)ON=C(C1)CCc1ccccc1
• Canonical SMILES: O=C(C1ON=C(C1)CCc1ccccc1)NC1CCc2c1cccc2
• InChI: InChI=1S/C21H22N2O2/c24-21(22-19-13-11-16-8-4-5-9-18(16)19)20-14-17(23-25-20)12-10-15-6-2-1-3-7-15/h1-9,19-20H,10-14H2,(H,22,24)
• InChIKey: GXSZVYKNGQAOQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-1-yl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-1-yl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-1-yl)-3-(2-phenylethyl)-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0718055
• LogD (pH = 7.4): 4.0861545
• Log P: 4.086341
• 摩尔折射率: 96.7042 cm^3
• 极化性: 37.58786 Å^3
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.488765

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.49
• LOG S: -4.97
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 5