methyl 5-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}-2-hydroxybenzoate

• ChemBase编号: 645830
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c1(C2N(Cc3cc(C(=O)OC)c(cc3)O)CCC2)c(onc1C)C
• Canonical SMILES: COC(=O)c1cc(ccc1O)CN1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C18H22N2O4/c1-11-17(12(2)24-19-11)15-5-4-8-20(15)10-13-6-7-16(21)14(9-13)18(22)23-3/h6-7,9,15,21H,4-5,8,10H2,1-3H3
• InChIKey: TXRIEEBSBDNHEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}-2-hydroxybenzoate
• IUPAC传统名: methyl 5-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}-2-hydroxybenzoate
• 别名: methyl 5-{[2-(3,5-dimethylisoxazol-4-yl)pyrrolidin-1-yl]methyl}-2-hydroxybenzoate

理论计算性质

JChem

• Acid pKa: 9.682491
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9455318
• LogD (pH = 7.4): 2.6552122
• Log P: 3.0451915
• 摩尔折射率: 91.6139 cm^3
• 极化性: 34.476894 Å^3
• 极化表面积: 75.8 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: 6
• 质子供体: 1
• Log P: 2.42
• LOG S: -2.09
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 5