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

• ChemBase编号: 491006
• 分子式: C23H26N2O4
• 平均质量: 394.46354
• 单一同位素质量: 394.18925732
• SMILES: c1(C(=O)N(CCc2cc(c(cc2)OC)OC)C)onc(c1)CCc1ccccc1
• Canonical SMILES: COc1cc(CCN(C(=O)c2onc(c2)CCc2ccccc2)C)ccc1OC
• InChI: InChI=1S/C23H26N2O4/c1-25(14-13-18-10-12-20(27-2)21(15-18)28-3)23(26)22-16-19(24-29-22)11-9-17-7-5-4-6-8-17/h4-8,10,12,15-16H,9,11,13-14H2,1-3H3
• InChIKey: XFBRLKFAVZNMGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6638544
• LogD (pH = 7.4): 3.6638553
• Log P: 3.6638553
• 摩尔折射率: 112.4577 cm^3
• 极化性: 42.431515 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.39
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7