N-[(4-hydroxyphenyl)methyl]-3-(propan-2-yl)-N-(pyridin-4-ylmethyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 424201
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(C(=O)N(Cc2ccc(cc2)O)Cc2ccncc2)cc(no1)C(C)C
• Canonical SMILES: Oc1ccc(cc1)CN(C(=O)c1onc(c1)C(C)C)Cc1ccncc1
• InChI: InChI=1S/C20H21N3O3/c1-14(2)18-11-19(26-22-18)20(25)23(13-16-7-9-21-10-8-16)12-15-3-5-17(24)6-4-15/h3-11,14,24H,12-13H2,1-2H3
• InChIKey: JOYKAEVGZHJKPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxyphenyl)methyl]-3-(propan-2-yl)-N-(pyridin-4-ylmethyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(4-hydroxyphenyl)methyl]-3-isopropyl-N-(pyridin-4-ylmethyl)-1,2-oxazole-5-carboxamide
• 别名: N-(4-hydroxybenzyl)-3-isopropyl-N-(pyridin-4-ylmethyl)isoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.488853
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7487438
• LogD (pH = 7.4): 2.8532615
• Log P: 2.8583856
• 摩尔折射率: 99.0914 cm^3
• 极化性: 37.17594 Å^3
• 极化表面积: 79.46 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: 0.71
• LOG S: -0.49
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6