N-[(5-ethylpyridin-2-yl)methyl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 409381
• 分子式: C22H20N4O3
• 平均质量: 388.4192
• 单一同位素质量: 388.15354052
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)NCc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CNC(=O)c1noc(c1)COc1cccc2c1nccc2
• InChI: InChI=1S/C22H20N4O3/c1-2-15-8-9-17(24-12-15)13-25-22(27)19-11-18(29-26-19)14-28-20-7-3-5-16-6-4-10-23-21(16)20/h3-12H,2,13-14H2,1H3,(H,25,27)
• InChIKey: ISMPTPGGQLBVEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[(5-ethyl-2-pyridinyl)methyl]-5-[(8-quinolinyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.057073
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.938158
• LogD (pH = 7.4): 2.9879942
• Log P: 2.9886782
• 摩尔折射率: 107.5534 cm^3
• 极化性: 42.01679 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: 3.1
• LOG S: -5.96
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6