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

• ChemBase编号: 758983
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: n1c(onc1C)c1cnc(N(CC2NC(=O)CC2)C(C)C)cc1
• Canonical SMILES: O=C1CCC(N1)CN(c1ccc(cn1)c1onc(n1)C)C(C)C
• InChI: InChI=1S/C16H21N5O2/c1-10(2)21(9-13-5-7-15(22)19-13)14-6-4-12(8-17-14)16-18-11(3)20-23-16/h4,6,8,10,13H,5,7,9H2,1-3H3,(H,19,22)
• InChIKey: RFCBCFSXFLIGBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.77865
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9552692
• LogD (pH = 7.4): 2.0313225
• Log P: 2.0323882
• 摩尔折射率: 98.1118 cm^3
• 极化性: 32.95295 Å^3
• 极化表面积: 84.15 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: 1
• Log P: 1.23
• LOG S: -2.66
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 4