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

• ChemBase编号: 529127
• 分子式: C21H23FN4O2
• 平均质量: 382.4313232
• 单一同位素质量: 382.18050422
• SMILES: n1c(onc1Cc1ccc(F)cc1)c1cnc(N(CC2CCOCC2)C)cc1
• Canonical SMILES: Fc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)N(CC1CCOCC1)C
• InChI: InChI=1S/C21H23FN4O2/c1-26(14-16-8-10-27-11-9-16)20-7-4-17(13-23-20)21-24-19(25-28-21)12-15-2-5-18(22)6-3-15/h2-7,13,16H,8-12,14H2,1H3
• InChIKey: LIZAYVSMRMRXTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-methyl-N-(oxan-4-ylmethyl)pyridin-2-amine
• IUPAC传统名: 5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-methyl-N-(oxan-4-ylmethyl)pyridin-2-amine
• 别名: 5-[3-(4-fluorobenzyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.157354
• LogD (pH = 7.4): 4.2463264
• Log P: 4.247594
• 摩尔折射率: 117.2171 cm^3
• 极化性: 39.83496 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.19
• LOG S: -5.09
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 6