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

• ChemBase编号: 359243
• 分子式: C19H19FN2O3
• 平均质量: 342.3641632
• 单一同位素质量: 342.1379707
• SMILES: C1(ON=C(C1)Cc1cc(OC)ccc1)C(=O)NCc1cc(F)ccc1
• Canonical SMILES: COc1cccc(c1)CC1=NOC(C1)C(=O)NCc1cccc(c1)F
• InChI: InChI=1S/C19H19FN2O3/c1-24-17-7-3-4-13(10-17)9-16-11-18(25-22-16)19(23)21-12-14-5-2-6-15(20)8-14/h2-8,10,18H,9,11-12H2,1H3,(H,21,23)
• InChIKey: YUADUPCVGWLZDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.068
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0805
• LogD (pH = 7.4): 3.0825517
• Log P: 3.0825787
• 摩尔折射率: 91.202 cm^3
• 极化性: 35.063255 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: 3.7
• LOG S: -3.78
• 极化表面积: 59.92 Å^2
• 可自由旋转的化学键: 5