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

• ChemBase编号: 519208
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c1(C(=O)N(CC2OCCC2)CCc2ccc(cc2)OC)ncoc1C
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)c1ncoc1C)CC1CCCO1
• InChI: InChI=1S/C19H24N2O4/c1-14-18(20-13-25-14)19(22)21(12-17-4-3-11-24-17)10-9-15-5-7-16(23-2)8-6-15/h5-8,13,17H,3-4,9-12H2,1-2H3
• InChIKey: KYHDLWNBCWOVSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0725935
• LogD (pH = 7.4): 2.0725935
• Log P: 2.0725935
• 摩尔折射率: 94.5024 cm^3
• 极化性: 35.907722 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.49
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7