N-(2,3-dihydro-1H-inden-2-yl)-5-(3-methoxyphenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 734689
• 分子式: C22H22N2O4
• 平均质量: 378.42108
• 单一同位素质量: 378.15795719
• SMILES: c1(C(=O)N(C2Cc3c(C2)cccc3)C)noc(c1)COc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OCc1onc(c1)C(=O)N(C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C22H22N2O4/c1-24(17-10-15-6-3-4-7-16(15)11-17)22(25)21-13-20(28-23-21)14-27-19-9-5-8-18(12-19)26-2/h3-9,12-13,17H,10-11,14H2,1-2H3
• InChIKey: MOROQMIZTAEFHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-5-(3-methoxyphenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-5-(3-methoxyphenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-5-[(3-methoxyphenoxy)methyl]-N-methylisoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4635556
• LogD (pH = 7.4): 3.4635556
• Log P: 3.4635556
• 摩尔折射率: 105.7637 cm^3
• 极化性: 40.01643 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.65
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6