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

• ChemBase编号: 440039
• 分子式: C25H23N3O2
• 平均质量: 397.46902
• 单一同位素质量: 397.17902699
• SMILES: c1(C(=O)NC(c2c(C)cccc2)c2ccncc2)onc(c1)CCc1ccccc1
• Canonical SMILES: O=C(c1onc(c1)CCc1ccccc1)NC(c1ccccc1C)c1ccncc1
• InChI: InChI=1S/C25H23N3O2/c1-18-7-5-6-10-22(18)24(20-13-15-26-16-14-20)27-25(29)23-17-21(28-30-23)12-11-19-8-3-2-4-9-19/h2-10,13-17,24H,11-12H2,1H3,(H,27,29)
• InChIKey: GVMVKYDXMSGZKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.539674
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4405694
• LogD (pH = 7.4): 4.545259
• Log P: 4.5468497
• 摩尔折射率: 117.0467 cm^3
• 极化性: 44.163048 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 4.13
• LOG S: -6.74
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7