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

• ChemBase编号: 754248
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(nonc1C)C1N(Cc2cc(c(cc2)OCC)COC(=O)C)CCC1
• Canonical SMILES: CCOc1ccc(cc1COC(=O)C)CN1CCCC1c1nonc1C
• InChI: InChI=1S/C19H25N3O4/c1-4-24-18-8-7-15(10-16(18)12-25-14(3)23)11-22-9-5-6-17(22)19-13(2)20-26-21-19/h7-8,10,17H,4-6,9,11-12H2,1-3H3
• InChIKey: QBHKQIYJRIIEFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-ethoxy-5-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl}phenyl)methyl acetate
• IUPAC传统名: (2-ethoxy-5-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl}phenyl)methyl acetate
• 别名: 2-ethoxy-5-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl}benzyl acetate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4844383
• LogD (pH = 7.4): 1.8034945
• Log P: 1.9314691
• 摩尔折射率: 98.1187 cm^3
• 极化性: 37.46996 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.27
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 8