3-[(3-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 611214
• 分子式: C17H18N2O3S
• 平均质量: 330.40142
• 单一同位素质量: 330.10381345
• SMILES: C1(ON=C(C1)Cc1cc(OC)ccc1)C(=O)NCc1sccc1
• Canonical SMILES: COc1cccc(c1)CC1=NOC(C1)C(=O)NCc1cccs1
• InChI: InChI=1S/C17H18N2O3S/c1-21-14-5-2-4-12(9-14)8-13-10-16(22-19-13)17(20)18-11-15-6-3-7-23-15/h2-7,9,16H,8,10-11H2,1H3,(H,18,20)
• InChIKey: HNJBRTQPFQXCKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-[(3-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-(3-methoxybenzyl)-N-(2-thienylmethyl)-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.103711
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8489075
• LogD (pH = 7.4): 2.8527088
• Log P: 2.8527582
• 摩尔折射率: 87.8755 cm^3
• 极化性: 34.059597 Å^3
• 极化表面积: 59.92 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: 4
• 质子供体: 1
• Log P: 3.2
• LOG S: -3.5
• 极化表面积: 59.92 Å^2
• 可自由旋转的化学键: 5