N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 567645
• 分子式: C22H24N2O5S
• 平均质量: 428.50136
• 单一同位素质量: 428.14059288
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)c2noc(c2)COc2ccccc2SC)ccc1OC
• InChI: InChI=1S/C22H24N2O5S/c1-26-18-9-8-15(12-20(18)27-2)10-11-23-22(25)17-13-16(29-24-17)14-28-19-6-4-5-7-21(19)30-3/h4-9,12-13H,10-11,14H2,1-3H3,(H,23,25)
• InChIKey: JHAPKQCOSPXDSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-5-{[2-(methylthio)phenoxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.176541
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6107697
• LogD (pH = 7.4): 3.6107633
• Log P: 3.6107697
• 摩尔折射率: 117.1093 cm^3
• 极化性: 44.489204 Å^3
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.28
• LOG S: -5.88
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 7