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

• ChemBase编号: 556842
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: c1(noc(c1)COc1cc2c(nccc2)cc1)C(=O)N(CCCO)C
• Canonical SMILES: OCCCN(C(=O)c1noc(c1)COc1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C18H19N3O4/c1-21(8-3-9-22)18(23)17-11-15(25-20-17)12-24-14-5-6-16-13(10-14)4-2-7-19-16/h2,4-7,10-11,22H,3,8-9,12H2,1H3
• InChIKey: RZGOCFQIRRNALM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9835715
• LogD (pH = 7.4): 1.0352448
• Log P: 1.0359493
• 摩尔折射率: 92.0321 cm^3
• 极化性: 35.867287 Å^3
• 极化表面积: 88.69 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: 6
• 质子供体: 1
• Log P: -0.5
• LOG S: -2.57
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 7