N-[(4-ethylphenyl)methyl]-5-[(4-hydroxypiperidin-1-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 544897
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)N(Cc1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)CN(C(=O)c1noc(c1)CN1CCC(CC1)O)C
• InChI: InChI=1S/C20H27N3O3/c1-3-15-4-6-16(7-5-15)13-22(2)20(25)19-12-18(26-21-19)14-23-10-8-17(24)9-11-23/h4-7,12,17,24H,3,8-11,13-14H2,1-2H3
• InChIKey: OXFNRVBYVQHPNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethylphenyl)methyl]-5-[(4-hydroxypiperidin-1-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(4-ethylphenyl)methyl]-5-[(4-hydroxypiperidin-1-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• 别名: N-(4-ethylbenzyl)-5-[(4-hydroxypiperidin-1-yl)methyl]-N-methylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.179251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.500001
• LogD (pH = 7.4): 1.7716172
• Log P: 1.8835546
• 摩尔折射率: 102.3991 cm^3
• 极化性: 38.50385 Å^3
• 极化表面积: 69.81 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: -0.24
• LOG S: -2.91
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6