N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methyl-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 602437
• 分子式: C22H23N5O3
• 平均质量: 405.44972
• 单一同位素质量: 405.18008962
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)N(CCn1nc(cc1C)C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCN(C(=O)c1coc(n1)COc1cccc2c1nccc2)C
• InChI: InChI=1S/C22H23N5O3/c1-15-12-16(2)27(25-15)11-10-26(3)22(28)18-13-30-20(24-18)14-29-19-8-4-6-17-7-5-9-23-21(17)19/h4-9,12-13H,10-11,14H2,1-3H3
• InChIKey: LQGJNJKRMMQXGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methyl-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methyl-2-[(8-quinolinyloxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9532119
• LogD (pH = 7.4): 1.957066
• Log P: 1.9571153
• 摩尔折射率: 122.3249 cm^3
• 极化性: 43.327663 Å^3
• 极化表面积: 86.28 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: 7
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.15
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 7