N-[2-(4-methylphenyl)ethyl]-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 575707
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: C1(ON=C(C1)CCc1ccccc1)C(=O)NCCc1ccc(cc1)C
• Canonical SMILES: O=C(C1ON=C(C1)CCc1ccccc1)NCCc1ccc(cc1)C
• InChI: InChI=1S/C21H24N2O2/c1-16-7-9-18(10-8-16)13-14-22-21(24)20-15-19(23-25-20)12-11-17-5-3-2-4-6-17/h2-10,20H,11-15H2,1H3,(H,22,24)
• InChIKey: KECYPXLENJRSTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.132511
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.327167
• LogD (pH = 7.4): 4.343981
• Log P: 4.344199
• 摩尔折射率: 98.9196 cm^3
• 极化性: 38.247295 Å^3
• 极化表面积: 50.69 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: 3
• 质子供体: 1
• Log P: 4.9
• LOG S: -5.17
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 7