N-[1-(pyridin-4-yl)propyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 650174
• 分子式: C22H20N4O3
• 平均质量: 388.4192
• 单一同位素质量: 388.15354052
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)NC(c1ccncc1)CC
• Canonical SMILES: CCC(c1ccncc1)NC(=O)c1coc(n1)COc1cccc2c1nccc2
• InChI: InChI=1S/C22H20N4O3/c1-2-17(15-8-11-23-12-9-15)26-22(27)18-13-29-20(25-18)14-28-19-7-3-5-16-6-4-10-24-21(16)19/h3-13,17H,2,14H2,1H3,(H,26,27)
• InChIKey: IAZQYVGQMAOFFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(pyridin-4-yl)propyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[1-(pyridin-4-yl)propyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-[1-(4-pyridinyl)propyl]-2-[(8-quinolinyloxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.277495
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5096993
• LogD (pH = 7.4): 2.6172128
• Log P: 2.618825
• 摩尔折射率: 106.0931 cm^3
• 极化性: 42.08836 Å^3
• 极化表面积: 90.14 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: 2.89
• LOG S: -4.61
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6