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

• ChemBase编号: 686051
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c1(noc(c1)COc1cc2c(nccc2)cc1)C(=O)N(CCO)CCC
• Canonical SMILES: CCCN(C(=O)c1noc(c1)COc1ccc2c(c1)cccn2)CCO
• InChI: InChI=1S/C19H21N3O4/c1-2-8-22(9-10-23)19(24)18-12-16(26-21-18)13-25-15-5-6-17-14(11-15)4-3-7-20-17/h3-7,11-12,23H,2,8-10,13H2,1H3
• InChIKey: RSSLYJFGBRPPRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8029422
• LogD (pH = 7.4): 1.8546154
• Log P: 1.85532
• 摩尔折射率: 96.4393 cm^3
• 极化性: 37.70541 Å^3
• 极化表面积: 88.69 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: 1
• Log P: 0.34
• LOG S: -3.39
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 8