1-{4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 736695
• 分子式: C19H17N3O3S
• 平均质量: 367.42158
• 单一同位素质量: 367.09906242
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)c2cc(sc2)C(=O)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccc1)c1csc(c1)C(=O)C
• InChI: InChI=1S/C19H17N3O3S/c1-12(23)16-10-14(11-26-16)19(24)22-9-5-8-15(22)18-20-17(21-25-18)13-6-3-2-4-7-13/h2-4,6-7,10-11,15H,5,8-9H2,1H3
• InChIKey: JZNSDDTUDMKNOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]thiophen-2-yl}ethanone
• 别名: 1-(4-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.763083
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2223437
• LogD (pH = 7.4): 3.2223437
• Log P: 3.2223437
• 摩尔折射率: 109.4756 cm^3
• 极化性: 37.228367 Å^3
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.81
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 4