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

• ChemBase编号: 319735
• 分子式: C25H25N3O3
• 平均质量: 415.4843
• 单一同位素质量: 415.18959168
• SMILES: C1(C(=O)NC(c2c(C)cccc2)c2ccncc2)ON=C(C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1=NOC(C1)C(=O)NC(c1ccccc1C)c1ccncc1
• InChI: InChI=1S/C25H25N3O3/c1-17-6-3-4-9-22(17)24(19-10-12-26-13-11-19)27-25(29)23-16-20(28-31-23)14-18-7-5-8-21(15-18)30-2/h3-13,15,23-24H,14,16H2,1-2H3,(H,27,29)
• InChIKey: XIRBENFLBKLULF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.303832
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9091203
• LogD (pH = 7.4): 4.018242
• Log P: 4.019866
• 摩尔折射率: 118.1527 cm^3
• 极化性: 45.83855 Å^3
• 极化表面积: 72.81 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: 3.86
• LOG S: -4.79
• 极化表面积: 72.81 Å^2
• 可自由旋转的化学键: 6