4-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}-2,6-dimethylphenyl acetate

• ChemBase编号: 345404
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: c1(C2N(Cc3cc(c(c(c3)C)OC(=O)C)C)CCC2)c(onc1C)C
• Canonical SMILES: CC(=O)Oc1c(C)cc(cc1C)CN1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C20H26N2O3/c1-12-9-17(10-13(2)20(12)24-16(5)23)11-22-8-6-7-18(22)19-14(3)21-25-15(19)4/h9-10,18H,6-8,11H2,1-5H3
• InChIKey: UXXXSRPVQPZZPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}-2,6-dimethylphenyl acetate
• IUPAC传统名: 4-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}-2,6-dimethylphenyl acetate
• 别名: 4-{[2-(3,5-dimethylisoxazol-4-yl)pyrrolidin-1-yl]methyl}-2,6-dimethylphenyl acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.58163506
• LogD (pH = 7.4): 2.3373349
• Log P: 3.4342608
• 摩尔折射率: 98.8225 cm^3
• 极化性: 37.38644 Å^3
• 极化表面积: 55.57 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: 3.13
• LOG S: -3.36
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5