N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 473019
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: n1c(noc1CNC(=O)C(N1CCCC1)c1cnccc1)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)C(c1cccnc1)N1CCCC1
• InChI: InChI=1S/C16H21N5O2S/c1-24-11-13-19-14(23-20-13)10-18-16(22)15(21-7-2-3-8-21)12-5-4-6-17-9-12/h4-6,9,15H,2-3,7-8,10-11H2,1H3,(H,18,22)
• InChIKey: WPCXERPNBZHRRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.0351715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.274458
• LogD (pH = 7.4): 0.8837829
• Log P: 0.96544063
• 摩尔折射率: 94.1939 cm^3
• 极化性: 35.798866 Å^3
• 极化表面积: 84.15 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: 1
• Log P: 0.83
• LOG S: -1.14
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 7