N-methyl-N-[(1S)-1-phenylethyl]-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 691472
• 分子式: C23H21N3O3
• 平均质量: 387.43114
• 单一同位素质量: 387.15829155
• SMILES: c1(C(=O)N([C@H](c2ccccc2)C)C)noc(c1)COc1cc2c(nccc2)cc1
• Canonical SMILES: C[C@H](N(C(=O)c1noc(c1)COc1ccc2c(c1)cccn2)C)c1ccccc1
• InChI: InChI=1S/C23H21N3O3/c1-16(17-7-4-3-5-8-17)26(2)23(27)22-14-20(29-25-22)15-28-19-10-11-21-18(13-19)9-6-12-24-21/h3-14,16H,15H2,1-2H3/t16-/m0/s1
• InChIKey: PJTBOYQNMAAVJY-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1S)-1-phenylethyl]-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[(1S)-1-phenylethyl]-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-methyl-N-[(1S)-1-phenylethyl]-5-[(quinolin-6-yloxy)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.754762
• LogD (pH = 7.4): 3.8064353
• Log P: 3.8071396
• 摩尔折射率: 109.9058 cm^3
• 极化性: 42.98989 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.76
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6