N-[2-(dimethylamino)ethyl]-5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-amine

• ChemBase编号: 718473
• 分子式: C18H20FN5O
• 平均质量: 341.3827032
• 单一同位素质量: 341.16518851
• SMILES: n1c(onc1Cc1ccc(F)cc1)c1cnc(NCCN(C)C)cc1
• Canonical SMILES: CN(CCNc1ccc(cn1)c1onc(n1)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C18H20FN5O/c1-24(2)10-9-20-16-8-5-14(12-21-16)18-22-17(23-25-18)11-13-3-6-15(19)7-4-13/h3-8,12H,9-11H2,1-2H3,(H,20,21)
• InChIKey: CVKWZRRGRXYOIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-amine
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-amine
• 别名: N'-{5-[3-(4-fluorobenzyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-N,N-dimethylethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 19.412779
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15380506
• LogD (pH = 7.4): 1.9032228
• Log P: 3.2601554
• 摩尔折射率: 107.7079 cm^3
• 极化性: 35.863457 Å^3
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.34
• LOG S: -3.53
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 7