N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-5-phenyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 408215
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C18H23N3O3/c22-13-15-8-4-5-10-21(15)11-9-19-18(23)16-12-17(24-20-16)14-6-2-1-3-7-14/h1-3,6-7,12,15,22H,4-5,8-11,13H2,(H,19,23)
• InChIKey: AYCHIGUIJHGNIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-5-phenyl-1,2-oxazole-3-carboxamide
• 别名: N-{2-[2-(hydroxymethyl)-1-piperidinyl]ethyl}-5-phenyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.733018
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.63082314
• LogD (pH = 7.4): 1.0894266
• Log P: 1.6038601
• 摩尔折射率: 92.2404 cm^3
• 极化性: 36.25692 Å^3
• 极化表面积: 78.6 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: 2
• Log P: 1.19
• LOG S: -2.62
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 6