1-ethyl-4-{[methyl({5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl})amino]methyl}pyrrolidin-2-one

• ChemBase编号: 611254
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1c(onc1CC(C)C)c1cnc(N(CC2CN(C(=O)C2)CC)C)cc1
• Canonical SMILES: CCN1CC(CC1=O)CN(c1ccc(cn1)c1onc(n1)CC(C)C)C
• InChI: InChI=1S/C19H27N5O2/c1-5-24-12-14(9-18(24)25)11-23(4)17-7-6-15(10-20-17)19-21-16(22-26-19)8-13(2)3/h6-7,10,13-14H,5,8-9,11-12H2,1-4H3
• InChIKey: GALMHHYLBQHPSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[methyl({5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl})amino]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-ethyl-4-{[methyl({5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl})amino]methyl}pyrrolidin-2-one
• 别名: 1-ethyl-4-{[[5-(3-isobutyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl](methyl)amino]methyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7953138
• LogD (pH = 7.4): 2.8842287
• Log P: 2.8854952
• 摩尔折射率: 112.7052 cm^3
• 极化性: 38.4643 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.85
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5