N-[2-(1H-imidazol-4-yl)ethyl]-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 376792
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: c1(noc(c1)COc1cc2c(nccc2)cc1)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc2c(c1)cccn2)NCCc1c[nH]cn1
• InChI: InChI=1S/C19H17N5O3/c25-19(22-7-5-14-10-20-12-23-14)18-9-16(27-24-18)11-26-15-3-4-17-13(8-15)2-1-6-21-17/h1-4,6,8-10,12H,5,7,11H2,(H,20,23)(H,22,25)
• InChIKey: AZRSZUBXKGRCOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-5-[(quinolin-6-yloxy)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.127196
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.525427
• LogD (pH = 7.4): 1.3141658
• Log P: 1.3669033
• 摩尔折射率: 97.7223 cm^3
• 极化性: 37.971546 Å^3
• 极化表面积: 105.93 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: 2
• Log P: -0.03
• LOG S: -3.13
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 7