N-(2,3-dihydro-1H-inden-2-yl)-2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 735823
• 分子式: C22H22N2O4
• 平均质量: 378.42108
• 单一同位素质量: 378.15795719
• SMILES: c1(nc(oc1)COc1c(cc(cc1)C)OC)C(=O)NC1Cc2c(C1)cccc2
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H22N2O4/c1-14-7-8-19(20(9-14)26-2)27-13-21-24-18(12-28-21)22(25)23-17-10-15-5-3-4-6-16(15)11-17/h3-9,12,17H,10-11,13H2,1-2H3,(H,23,25)
• InChIKey: YLVWPMDYUDKRCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole-4-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-2-[(2-methoxy-4-methylphenoxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 3.54
• LOG S: -5.5
• 极化表面积: 73.59 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.328487
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.483812
• LogD (pH = 7.4): 3.4838076
• Log P: 3.483812
• 摩尔折射率: 104.6251 cm^3
• 极化性: 39.937363 Å^3
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6