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

• ChemBase编号: 744679
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: n1c(onc1COC)c1cnc(N(CC2CN(C(=O)C2)C(C)(C)C)C)cc1
• Canonical SMILES: COCc1noc(n1)c1ccc(nc1)N(CC1CC(=O)N(C1)C(C)(C)C)C
• InChI: InChI=1S/C19H27N5O3/c1-19(2,3)24-11-13(8-17(24)25)10-23(4)16-7-6-14(9-20-16)18-21-15(12-26-5)22-27-18/h6-7,9,13H,8,10-12H2,1-5H3
• InChIKey: RBCAGABUONTAGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7544532
• LogD (pH = 7.4): 1.8429607
• Log P: 1.8442205
• 摩尔折射率: 114.4391 cm^3
• 极化性: 39.251873 Å^3
• 极化表面积: 84.59 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: 6
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.74
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 7