5-methyl-N-(oxolan-2-ylmethyl)-N-(2-phenoxyethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 628931
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c1(C(=O)N(CC2OCCC2)CCOc2ccccc2)ncoc1C
• Canonical SMILES: O=C(c1ncoc1C)N(CC1CCCO1)CCOc1ccccc1
• InChI: InChI=1S/C18H22N2O4/c1-14-17(19-13-24-14)18(21)20(12-16-8-5-10-22-16)9-11-23-15-6-3-2-4-7-15/h2-4,6-7,13,16H,5,8-12H2,1H3
• InChIKey: VSBWEUIUILOLHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-(oxolan-2-ylmethyl)-N-(2-phenoxyethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-(oxolan-2-ylmethyl)-N-(2-phenoxyethyl)-1,3-oxazole-4-carboxamide
• 别名: 5-methyl-N-(2-phenoxyethyl)-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): 1.8611798
• LogD (pH = 7.4): 1.86118
• Log P: 1.86118
• 摩尔折射率: 89.2238 cm^3
• 极化性: 34.075836 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: 0.72
• LOG S: -2.22
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7