N-(1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)acetamide

• ChemBase编号: 440526
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: c1(nc(c(o1)C)CN1CCC(NC(=O)C)CC1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1oc(c(n1)CN1CCC(CC1)NC(=O)C)C)OC
• InChI: InChI=1S/C20H27N3O4/c1-13-18(12-23-9-7-15(8-10-23)21-14(2)24)22-20(27-13)17-11-16(25-3)5-6-19(17)26-4/h5-6,11,15H,7-10,12H2,1-4H3,(H,21,24)
• InChIKey: HCNCUKAKXYMYOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)acetamide
• IUPAC传统名: N-(1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)acetamide
• 别名: N-(1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.279341
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.97938186
• LogD (pH = 7.4): 0.5955287
• Log P: 0.8770193
• 摩尔折射率: 112.7912 cm^3
• 极化性: 40.131702 Å^3
• 极化表面积: 76.83 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: 6
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.22
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 6