2-(4-methoxyphenyl)-N-{[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-3-yl]methyl}acetamide

• ChemBase编号: 688884
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(C(=O)N2CC(CNC(=O)Cc3ccc(cc3)OC)CCC2)c(nco1)C
• Canonical SMILES: COc1ccc(cc1)CC(=O)NCC1CCCN(C1)C(=O)c1ocnc1C
• InChI: InChI=1S/C20H25N3O4/c1-14-19(27-13-22-14)20(25)23-9-3-4-16(12-23)11-21-18(24)10-15-5-7-17(26-2)8-6-15/h5-8,13,16H,3-4,9-12H2,1-2H3,(H,21,24)
• InChIKey: VPVFOBLTRZKCJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.015418
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47335118
• LogD (pH = 7.4): 0.47335133
• Log P: 0.47335136
• 摩尔折射率: 100.8381 cm^3
• 极化性: 38.277985 Å^3
• 极化表面积: 84.67 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: 0.05
• LOG S: -3.84
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5