N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 720592
• 分子式: C19H16N4O3S
• 平均质量: 380.42034
• 单一同位素质量: 380.09431139
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)NCc1nc(cs1)C
• Canonical SMILES: Cc1csc(n1)CNC(=O)c1coc(n1)COc1cccc2c1nccc2
• InChI: InChI=1S/C19H16N4O3S/c1-12-11-27-17(22-12)8-21-19(24)14-9-26-16(23-14)10-25-15-6-2-4-13-5-3-7-20-18(13)15/h2-7,9,11H,8,10H2,1H3,(H,21,24)
• InChIKey: JGANGDFZZZFDGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-[(8-quinolinyloxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.951833
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7596564
• LogD (pH = 7.4): 1.760705
• Log P: 1.7607293
• 摩尔折射率: 98.4341 cm^3
• 极化性: 38.86502 Å^3
• 极化表面积: 90.14 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: 2.4
• LOG S: -4.97
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6