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

• ChemBase编号: 454306
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)N(Cc1n(ccn1)C)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1cccc2c1nccc2)Cc1nccn1C
• InChI: InChI=1S/C20H19N5O3/c1-24-10-9-21-18(24)12-25(2)20(26)16-11-15(28-23-16)13-27-17-7-3-5-14-6-4-8-22-19(14)17/h3-11H,12-13H2,1-2H3
• InChIKey: ZAIOYUQMQGYZCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0192926
• LogD (pH = 7.4): 1.5512553
• Log P: 1.5689372
• 摩尔折射率: 102.6655 cm^3
• 极化性: 39.73573 Å^3
• 极化表面积: 86.28 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: 7
• 质子供体: 0
• Log P: 1.09
• LOG S: -3.44
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 6