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

• ChemBase编号: 690450
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: c1(C(=O)N(CC2OCCC2)CCc2ccc(cc2)OC)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)C(=O)N(CC1CCCO1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C20H26N2O4/c1-3-16-13-19(26-21-16)20(23)22(14-18-5-4-12-25-18)11-10-15-6-8-17(24-2)9-7-15/h6-9,13,18H,3-5,10-12,14H2,1-2H3
• InChIKey: VJEWECMYKKIBSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-[2-(4-methoxyphenyl)ethyl]-N-(oxolan-2-ylmethyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-ethyl-N-[2-(4-methoxyphenyl)ethyl]-N-(oxolan-2-ylmethyl)-1,2-oxazole-5-carboxamide
• 别名: 3-ethyl-N-[2-(4-methoxyphenyl)ethyl]-N-(tetrahydrofuran-2-ylmethyl)isoxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.661742
• LogD (pH = 7.4): 2.661743
• Log P: 2.661743
• 摩尔折射率: 99.5532 cm^3
• 极化性: 37.743305 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.84
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 8