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

• ChemBase编号: 355768
• 分子式: C23H22N2O4
• 平均质量: 390.43178
• 单一同位素质量: 390.15795719
• SMILES: C1(C(=O)NC(c2occc2)c2ccccc2)ON=C(C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1=NOC(C1)C(=O)NC(c1ccco1)c1ccccc1
• InChI: InChI=1S/C23H22N2O4/c1-27-19-10-5-7-16(14-19)13-18-15-21(29-25-18)23(26)24-22(20-11-6-12-28-20)17-8-3-2-4-9-17/h2-12,14,21-22H,13,15H2,1H3,(H,24,26)
• InChIKey: KUGUJKCXKABSJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.715402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7816994
• LogD (pH = 7.4): 3.7843113
• Log P: 3.7843635
• 摩尔折射率: 107.6593 cm^3
• 极化性: 41.839752 Å^3
• 极化表面积: 73.06 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: 5
• 质子供体: 1
• Log P: 4.08
• LOG S: -4.7
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 6