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

• ChemBase编号: 456774
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: c1(C(=O)N(C(c2ccc(cc2)OC)C)C)noc(c1)CN1CCC(CC1)O
• Canonical SMILES: COc1ccc(cc1)C(N(C(=O)c1noc(c1)CN1CCC(CC1)O)C)C
• InChI: InChI=1S/C20H27N3O4/c1-14(15-4-6-17(26-3)7-5-15)22(2)20(25)19-12-18(27-21-19)13-23-10-8-16(24)9-11-23/h4-7,12,14,16,24H,8-11,13H2,1-3H3
• InChIKey: QSMBIAGZDCLGRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.179251
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.19900803
• LogD (pH = 7.4): 1.0725493
• Log P: 1.1844683
• 摩尔折射率: 103.6389 cm^3
• 极化性: 39.274525 Å^3
• 极化表面积: 79.04 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: -0.97
• LOG S: -2.4
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 6