N-{1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}-5-phenyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 458567
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(c(onc1)c1ccccc1)C(=O)NC1CN(Cc2cc(O)ccc2)CCC1
• Canonical SMILES: Oc1cccc(c1)CN1CCCC(C1)NC(=O)c1cnoc1c1ccccc1
• InChI: InChI=1S/C22H23N3O3/c26-19-10-4-6-16(12-19)14-25-11-5-9-18(15-25)24-22(27)20-13-23-28-21(20)17-7-2-1-3-8-17/h1-4,6-8,10,12-13,18,26H,5,9,11,14-15H2,(H,24,27)
• InChIKey: ZELHPPUKPCLGDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}-5-phenyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-{1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}-5-phenyl-1,2-oxazole-4-carboxamide
• 别名: N-[1-(3-hydroxybenzyl)piperidin-3-yl]-5-phenylisoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.420908
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0806093
• LogD (pH = 7.4): 2.6232848
• Log P: 2.884451
• 摩尔折射率: 108.3126 cm^3
• 极化性: 42.152607 Å^3
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.03
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 5