N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}acetamide

• ChemBase编号: 707601
• 分子式: C15H26N4O2S
• 平均质量: 326.45754
• 单一同位素质量: 326.17764709
• SMILES: n1c(noc1C(C)C)CN(C(=O)CSCCN1CCCC1)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C(C)C)C)CSCCN1CCCC1
• InChI: InChI=1S/C15H26N4O2S/c1-12(2)15-16-13(17-21-15)10-18(3)14(20)11-22-9-8-19-6-4-5-7-19/h12H,4-11H2,1-3H3
• InChIKey: LOFMHQJDQOHNTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}acetamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}acetamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-{[2-(1-pyrrolidinyl)ethyl]thio}acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.615372
• LogD (pH = 7.4): 0.08657964
• Log P: 1.5697083
• 摩尔折射率: 90.8843 cm^3
• 极化性: 34.392628 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.09
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 8