N-[(3R)-4-hydroxy-3-methylbutyl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 365822
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)NCC[C@H](CO)C
• Canonical SMILES: OC[C@@H](CCNC(=O)c1noc(c1)COc1cccc2c1nccc2)C
• InChI: InChI=1S/C19H21N3O4/c1-13(11-23)7-9-21-19(24)16-10-15(26-22-16)12-25-17-6-2-4-14-5-3-8-20-18(14)17/h2-6,8,10,13,23H,7,9,11-12H2,1H3,(H,21,24)/t13-/m1/s1
• InChIKey: JNAMCLOQUFDSKH-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R)-4-hydroxy-3-methylbutyl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(3R)-4-hydroxy-3-methylbutyl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[(3R)-4-hydroxy-3-methylbutyl]-5-[(quinolin-8-yloxy)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.18016
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.693677
• LogD (pH = 7.4): 1.6945907
• Log P: 1.6946088
• 摩尔折射率: 96.2516 cm^3
• 极化性: 37.71188 Å^3
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.24
• LOG S: -3.31
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 8