cyclopentyl 4-(2-ethyl-4-methyl-1,3-oxazole-5-amido)benzoate

• ChemBase编号: 778378
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c1(c(nc(o1)CC)C)C(=O)Nc1ccc(C(=O)OC2CCCC2)cc1
• Canonical SMILES: CCc1oc(c(n1)C)C(=O)Nc1ccc(cc1)C(=O)OC1CCCC1
• InChI: InChI=1S/C19H22N2O4/c1-3-16-20-12(2)17(25-16)18(22)21-14-10-8-13(9-11-14)19(23)24-15-6-4-5-7-15/h8-11,15H,3-7H2,1-2H3,(H,21,22)
• InChIKey: NYTTXGRNERBQPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: cyclopentyl 4-(2-ethyl-4-methyl-1,3-oxazole-5-amido)benzoate
• IUPAC传统名: cyclopentyl 4-(2-ethyl-4-methyl-1,3-oxazole-5-amido)benzoate
• 别名: cyclopentyl 4-{[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]amino}benzoate

理论计算性质

JChem

• Acid pKa: 10.970097
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.240171
• LogD (pH = 7.4): 3.2400618
• Log P: 3.2401726
• 摩尔折射率: 94.276 cm^3
• 极化性: 35.384357 Å^3
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.61
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 6