N-(1H-imidazol-2-ylmethyl)-N-methyl-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 451140
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)N(Cc1ncc[nH]1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1cccc2c1nccc2)Cc1ncc[nH]1
• InChI: InChI=1S/C19H17N5O3/c1-24(11-17-20-8-9-21-17)19(25)15-10-14(27-23-15)12-26-16-6-2-4-13-5-3-7-22-18(13)16/h2-10H,11-12H2,1H3,(H,20,21)
• InChIKey: CSLVFGHIKYFICT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-N-methyl-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-N-methyl-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-(1H-imidazol-2-ylmethyl)-N-methyl-5-[(quinolin-8-yloxy)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.607079
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.71409
• LogD (pH = 7.4): 1.3205426
• Log P: 1.3452611
• 摩尔折射率: 97.7688 cm^3
• 极化性: 37.977257 Å^3
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.87
• LOG S: -2.41
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 6