4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-2-[(4-methoxyphenyl)methyl]morpholine

• ChemBase编号: 420110
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c1(C(=O)N2CC(OCC2)Cc2ccc(cc2)OC)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCOC(C1)Cc1ccc(cc1)OC)C
• InChI: InChI=1S/C19H24N2O4/c1-4-17-18(13(2)25-20-17)19(22)21-9-10-24-16(12-21)11-14-5-7-15(23-3)8-6-14/h5-8,16H,4,9-12H2,1-3H3
• InChIKey: RPQYCANVCGFNJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-2-[(4-methoxyphenyl)methyl]morpholine
• IUPAC传统名: 4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-2-[(4-methoxyphenyl)methyl]morpholine
• 别名: 4-[(3-ethyl-5-methyl-4-isoxazolyl)carbonyl]-2-(4-methoxybenzyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3639736
• LogD (pH = 7.4): 2.3639805
• Log P: 2.3639808
• 摩尔折射率: 95.3154 cm^3
• 极化性: 35.829025 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.34
• LOG S: -4.19
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 3