N-[1-(pyridin-4-yl)propyl]-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 785294
• 分子式: C22H20N4O3
• 平均质量: 388.4192
• 单一同位素质量: 388.15354052
• SMILES: c1(noc(c1)COc1cc2c(nccc2)cc1)C(=O)NC(c1ccncc1)CC
• Canonical SMILES: CCC(c1ccncc1)NC(=O)c1noc(c1)COc1ccc2c(c1)cccn2
• InChI: InChI=1S/C22H20N4O3/c1-2-19(15-7-10-23-11-8-15)25-22(27)21-13-18(29-26-21)14-28-17-5-6-20-16(12-17)4-3-9-24-20/h3-13,19H,2,14H2,1H3,(H,25,27)
• InChIKey: DCXWLFNVDAFACZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(pyridin-4-yl)propyl]-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[1-(pyridin-4-yl)propyl]-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[1-(4-pyridinyl)propyl]-5-[(6-quinolinyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.2463
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.727735
• LogD (pH = 7.4): 2.8860083
• Log P: 2.8883135
• 摩尔折射率: 107.3762 cm^3
• 极化性: 42.086193 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: 2.91
• LOG S: -5.01
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6