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

• ChemBase编号: 758461
• 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)CCOc2ccccc2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)C(=O)N(CC1CCCO1)CCOc1ccccc1
• InChI: InChI=1S/C19H24N2O4/c1-2-15-13-18(25-20-15)19(22)21(14-17-9-6-11-23-17)10-12-24-16-7-4-3-5-8-16/h3-5,7-8,13,17H,2,6,9-12,14H2,1H3
• InChIKey: HPZLHLAFXLLQSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-(oxolan-2-ylmethyl)-N-(2-phenoxyethyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-ethyl-N-(oxolan-2-ylmethyl)-N-(2-phenoxyethyl)-1,2-oxazole-5-carboxamide
• 别名: 3-ethyl-N-(2-phenoxyethyl)-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): 2.4503286
• LogD (pH = 7.4): 2.4503293
• Log P: 2.4503293
• 摩尔折射率: 94.2746 cm^3
• 极化性: 35.910385 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: 1.01
• LOG S: -2.57
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 8