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

• ChemBase编号: 513769
• 分子式: C21H19ClN2O4
• 平均质量: 398.83956
• 单一同位素质量: 398.10333478
• SMILES: c1(noc(c1)COc1c(cc(cc1)OC)Cl)C(=O)NC1Cc2c(C1)cccc2
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H19ClN2O4/c1-26-16-6-7-20(18(22)10-16)27-12-17-11-19(24-28-17)21(25)23-15-8-13-4-2-3-5-14(13)9-15/h2-7,10-11,15H,8-9,12H2,1H3,(H,23,25)
• InChIKey: FTPQJLDERRAZTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-(2,3-dihydro-1H-inden-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-(2,3-dihydro-1H-inden-2-yl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-chloro-4-methoxyphenoxy)methyl]-N-(2,3-dihydro-1H-inden-2-yl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.294063
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.843924
• LogD (pH = 7.4): 3.8439193
• Log P: 3.8439243
• 摩尔折射率: 105.6718 cm^3
• 极化性: 40.100155 Å^3
• 极化表面积: 73.59 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: 1
• Log P: 3.96
• LOG S: -6.28
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 5