4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridine

• ChemBase编号: 753643
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: n1c(onc1C)c1cc(c2cc(C(N3CCCC3)C)ccc2)ncc1
• Canonical SMILES: Cc1noc(n1)c1ccnc(c1)c1cccc(c1)C(N1CCCC1)C
• InChI: InChI=1S/C20H22N4O/c1-14(24-10-3-4-11-24)16-6-5-7-17(12-16)19-13-18(8-9-21-19)20-22-15(2)23-25-20/h5-9,12-14H,3-4,10-11H2,1-2H3
• InChIKey: ROWSEBVEBRZIPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridine
• IUPAC传统名: 4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridine
• 别名: 4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3869968
• LogD (pH = 7.4): 1.7475681
• Log P: 3.8848283
• 摩尔折射率: 109.5099 cm^3
• 极化性: 39.419033 Å^3
• 极化表面积: 55.05 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: 3.33
• LOG S: -3.48
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4