2-(3,3-diethylpyrrolidine-1-carbonyl)-5-(methoxymethyl)-1,3,4-oxadiazole

• ChemBase编号: 704744
• 分子式: C13H21N3O3
• 平均质量: 267.32414
• 单一同位素质量: 267.15829155
• SMILES: c1(nnc(o1)COC)C(=O)N1CC(CC1)(CC)CC
• Canonical SMILES: COCc1nnc(o1)C(=O)N1CCC(C1)(CC)CC
• InChI: InChI=1S/C13H21N3O3/c1-4-13(5-2)6-7-16(9-13)12(17)11-15-14-10(19-11)8-18-3/h4-9H2,1-3H3
• InChIKey: XVOQPWZQGSTOFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,3-diethylpyrrolidine-1-carbonyl)-5-(methoxymethyl)-1,3,4-oxadiazole
• IUPAC传统名: 2-(3,3-diethylpyrrolidine-1-carbonyl)-5-(methoxymethyl)-1,3,4-oxadiazole
• 别名: 2-[(3,3-diethylpyrrolidin-1-yl)carbonyl]-5-(methoxymethyl)-1,3,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6170745
• LogD (pH = 7.4): 0.6170745
• Log P: 0.6170745
• 摩尔折射率: 71.8394 cm^3
• 极化性: 26.736364 Å^3
• 极化表面积: 68.46 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: 1.31
• LOG S: -2.27
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5