methyl 5-methyl-4-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}-1,2-oxazole-3-carboxylate

• ChemBase编号: 675229
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: c1(c(noc1C)C(=O)OC)CN1C(c2nc(no2)c2ccccc2)CCC1
• Canonical SMILES: COC(=O)c1noc(c1CN1CCCC1c1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C19H20N4O4/c1-12-14(16(21-26-12)19(24)25-2)11-23-10-6-9-15(23)18-20-17(22-27-18)13-7-4-3-5-8-13/h3-5,7-8,15H,6,9-11H2,1-2H3
• InChIKey: CSUCWTLZYVGSRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-methyl-4-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}-1,2-oxazole-3-carboxylate
• IUPAC传统名: methyl 5-methyl-4-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}-1,2-oxazole-3-carboxylate
• 别名: methyl 5-methyl-4-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]methyl}-3-isoxazolecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.939205
• LogD (pH = 7.4): 3.5669272
• Log P: 3.1852834
• 摩尔折射率: 110.0988 cm^3
• 极化性: 37.53118 Å^3
• 极化表面积: 94.49 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: 8
• 质子供体: 0
• Log P: 2.22
• LOG S: -2.77
• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 6