3-[(3-methoxyphenyl)methyl]-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 315441
• 分子式: C22H22N4O3
• 平均质量: 390.43508
• 单一同位素质量: 390.16919058
• SMILES: C1(ON=C(C1)Cc1cc(OC)ccc1)C(=O)NCc1ccc(n2nccc2)cc1
• Canonical SMILES: COc1cccc(c1)CC1=NOC(C1)C(=O)NCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C22H22N4O3/c1-28-20-5-2-4-17(13-20)12-18-14-21(29-25-18)22(27)23-15-16-6-8-19(9-7-16)26-11-3-10-24-26/h2-11,13,21H,12,14-15H2,1H3,(H,23,27)
• InChIKey: YKMHVSYQIGDRQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-methoxyphenyl)methyl]-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-[(3-methoxyphenyl)methyl]-N-{[4-(pyrazol-1-yl)phenyl]methyl}-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-(3-methoxybenzyl)-N-[4-(1H-pyrazol-1-yl)benzyl]-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.683906
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.020196
• LogD (pH = 7.4): 3.0256255
• Log P: 3.0256953
• 摩尔折射率: 109.3473 cm^3
• 极化性: 42.45848 Å^3
• 极化表面积: 77.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.61
• LOG S: -4.63
• 极化表面积: 77.74 Å^2
• 可自由旋转的化学键: 6