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

• ChemBase编号: 656837
• 分子式: C12H19N3O3
• 平均质量: 253.29756
• 单一同位素质量: 253.14264148
• SMILES: n1c(onc1C(C)C)C1N(CC(=O)OC)CCC1
• Canonical SMILES: COC(=O)CN1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C12H19N3O3/c1-8(2)11-13-12(18-14-11)9-5-4-6-15(9)7-10(16)17-3/h8-9H,4-7H2,1-3H3
• InChIKey: COUVNFKSZDXOEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6525296
• LogD (pH = 7.4): 1.7481177
• Log P: 1.7494831
• 摩尔折射率: 66.5096 cm^3
• 极化性: 25.39911 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: 6
• 质子供体: 0
• Log P: 1.16
• LOG S: -1.03
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5