5-[(quinolin-6-yloxy)methyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 457461
• 分子式: C24H21N3O3
• 平均质量: 399.44184
• 单一同位素质量: 399.15829155
• SMILES: c1(noc(c1)COc1cc2c(nccc2)cc1)C(=O)NC1c2c(CCC1)cccc2
• Canonical SMILES: O=C(c1noc(c1)COc1ccc2c(c1)cccn2)NC1CCCc2c1cccc2
• InChI: InChI=1S/C24H21N3O3/c28-24(26-22-9-3-6-16-5-1-2-8-20(16)22)23-14-19(30-27-23)15-29-18-10-11-21-17(13-18)7-4-12-25-21/h1-2,4-5,7-8,10-14,22H,3,6,9,15H2,(H,26,28)
• InChIKey: WCDQSSHBRHAGEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(quinolin-6-yloxy)methyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(quinolin-6-yloxy)methyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(6-quinolinyloxy)methyl]-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.28642
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.103304
• LogD (pH = 7.4): 4.154972
• Log P: 4.1556816
• 摩尔折射率: 112.7721 cm^3
• 极化性: 44.022972 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.54
• LOG S: -6.18
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5