N-(oxolan-2-ylmethyl)-5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine

• ChemBase编号: 790201
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1c(onc1COc1ccccc1)c1cnc(NCC2OCCC2)cc1
• Canonical SMILES: C1COC(C1)CNc1ccc(cn1)c1onc(n1)COc1ccccc1
• InChI: InChI=1S/C19H20N4O3/c1-2-5-15(6-3-1)25-13-18-22-19(26-23-18)14-8-9-17(20-11-14)21-12-16-7-4-10-24-16/h1-3,5-6,8-9,11,16H,4,7,10,12-13H2,(H,20,21)
• InChIKey: KHVYFTGVTLZJEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• IUPAC传统名: N-(oxolan-2-ylmethyl)-5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• 别名: 5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-N-(tetrahydro-2-furanylmethyl)-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 18.4403
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9929705
• LogD (pH = 7.4): 3.1093407
• Log P: 3.1110575
• 摩尔折射率: 108.9673 cm^3
• 极化性: 37.24799 Å^3
• 极化表面积: 82.3 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: 6
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.67
• 极化表面积: 82.3 Å^2
• 可自由旋转的化学键: 7