N-methyl-2-[methyl(pyridin-3-ylmethyl)amino]-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide

• ChemBase编号: 740475
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: n1c(noc1C(C)C)CN(C(=O)CN(Cc1cnccc1)C)C
• Canonical SMILES: CN(CC(=O)N(Cc1noc(n1)C(C)C)C)Cc1cccnc1
• InChI: InChI=1S/C16H23N5O2/c1-12(2)16-18-14(19-23-16)10-21(4)15(22)11-20(3)9-13-6-5-7-17-8-13/h5-8,12H,9-11H2,1-4H3
• InChIKey: PMIDEHCGMOIOOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[methyl(pyridin-3-ylmethyl)amino]-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-[methyl(pyridin-3-ylmethyl)amino]acetamide
• 别名: N~1~-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N~1~,N~2~-dimethyl-N~2~-(3-pyridinylmethyl)glycinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.027060056
• LogD (pH = 7.4): 1.200156
• Log P: 1.2851489
• 摩尔折射率: 88.5255 cm^3
• 极化性: 33.377403 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: 6
• 质子供体: 0
• Log P: 0.71
• LOG S: -0.82
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 7