2-(2-methoxy-4-methylphenoxymethyl)-4-(pyrrolidine-1-carbonyl)-1,3-oxazole

• ChemBase编号: 553441
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: c1(nc(oc1)COc1c(cc(cc1)C)OC)C(=O)N1CCCC1
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)N1CCCC1
• InChI: InChI=1S/C17H20N2O4/c1-12-5-6-14(15(9-12)21-2)22-11-16-18-13(10-23-16)17(20)19-7-3-4-8-19/h5-6,9-10H,3-4,7-8,11H2,1-2H3
• InChIKey: WKHIQUYVGJRLOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxy-4-methylphenoxymethyl)-4-(pyrrolidine-1-carbonyl)-1,3-oxazole
• IUPAC传统名: 2-(2-methoxy-4-methylphenoxymethyl)-4-(pyrrolidine-1-carbonyl)-1,3-oxazole
• 别名: 2-[(2-methoxy-4-methylphenoxy)methyl]-4-(1-pyrrolidinylcarbonyl)-1,3-oxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.000496
• LogD (pH = 7.4): 2.000496
• Log P: 2.000496
• 摩尔折射率: 84.7154 cm^3
• 极化性: 32.221973 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: 1.24
• LOG S: -2.95
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4