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

• ChemBase编号: 836809
• 分子式: C19H19FN4O3
• 平均质量: 370.3775632
• 单一同位素质量: 370.14411871
• SMILES: n1c(onc1Cc1ccc(F)cc1)c1cnc(NCC2OCCOC2)cc1
• Canonical SMILES: Fc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)NCC1COCCO1
• InChI: InChI=1S/C19H19FN4O3/c20-15-4-1-13(2-5-15)9-18-23-19(27-24-18)14-3-6-17(21-10-14)22-11-16-12-25-7-8-26-16/h1-6,10,16H,7-9,11-12H2,(H,21,22)
• InChIKey: KCUFABSYHKEGDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.308556
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7899923
• LogD (pH = 7.4): 2.90662
• Log P: 2.908341
• 摩尔折射率: 109.477 cm^3
• 极化性: 36.88875 Å^3
• 极化表面积: 82.3 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: 6
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.59
• 极化表面积: 82.3 Å^2
• 可自由旋转的化学键: 6