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

• ChemBase编号: 484648
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: C1(ON=C(C1)CCc1ccccc1)C(=O)NCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCNC(=O)C1ON=C(C1)CCc1ccccc1
• InChI: InChI=1S/C21H24N2O3/c1-25-19-10-6-5-9-17(19)13-14-22-21(24)20-15-18(23-26-20)12-11-16-7-3-2-4-8-16/h2-10,20H,11-15H2,1H3,(H,22,24)
• InChIKey: ATUYOAFFJOFOJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.9628105
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6652873
• LogD (pH = 7.4): 3.6730072
• Log P: 3.6731067
• 摩尔折射率: 100.3416 cm^3
• 极化性: 38.99313 Å^3
• 极化表面积: 59.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.32
• LOG S: -4.62
• 极化表面积: 59.92 Å^2
• 可自由旋转的化学键: 7