N-methyl-5-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 343821
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: n1c(noc1CN1C(c2sc(C(=O)NC)cc2)CCC1)c1ccccc1
• Canonical SMILES: CNC(=O)c1ccc(s1)C1CCCN1Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H20N4O2S/c1-20-19(24)16-10-9-15(26-16)14-8-5-11-23(14)12-17-21-18(22-25-17)13-6-3-2-4-7-13/h2-4,6-7,9-10,14H,5,8,11-12H2,1H3,(H,20,24)
• InChIKey: TWIBKAVDDSYNAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-methyl-5-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: N-methyl-5-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.845406
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.298706
• LogD (pH = 7.4): 3.4308631
• Log P: 3.5069213
• 摩尔折射率: 112.4278 cm^3
• 极化性: 38.664593 Å^3
• 极化表面积: 71.26 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: 2.38
• LOG S: -3.92
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5