N-(1H-imidazol-2-ylmethyl)-N-methyl-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 604967
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)N(Cc1ncc[nH]1)C
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1cccc2c1nccc2)Cc1ncc[nH]1
• InChI: InChI=1S/C19H17N5O3/c1-24(10-16-20-8-9-21-16)19(25)14-11-27-17(23-14)12-26-15-6-2-4-13-5-3-7-22-18(13)15/h2-9,11H,10,12H2,1H3,(H,20,21)
• InChIKey: KSNCSXOXXLSPLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-N-methyl-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-N-methyl-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-(1H-imidazol-2-ylmethyl)-N-methyl-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-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): 0.44460842
• LogD (pH = 7.4): 1.051054
• Log P: 1.0757724
• 摩尔折射率: 96.4857 cm^3
• 极化性: 37.97291 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: -1.11
• LOG S: -2.2
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 6