5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]isoquinoline

• ChemBase编号: 726656
• 分子式: C22H18N4O2
• 平均质量: 370.40392
• 单一同位素质量: 370.14297584
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)c2c3c(cncc3)ccc2)CCC1
• Canonical SMILES: O=C(c1cccc2c1ccnc2)N1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C22H18N4O2/c27-22(18-9-4-8-16-14-23-12-11-17(16)18)26-13-5-10-19(26)21-24-20(25-28-21)15-6-2-1-3-7-15/h1-4,6-9,11-12,14,19H,5,10,13H2
• InChIKey: UPPUXGZMLJPXEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 41.396095 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.591811
• LogD (pH = 7.4): 3.6067426
• Log P: 3.6069372
• 摩尔折射率: 116.4762 cm^3

Provided by Chembridge

• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.81