5-(2,6-dimethylphenoxymethyl)-N-(quinolin-3-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 568566
• 分子式: C23H21N3O3
• 平均质量: 387.43114
• 单一同位素质量: 387.15829155
• SMILES: c1(noc(c1)COc1c(cccc1C)C)C(=O)NCc1cc2c(nc1)cccc2
• Canonical SMILES: O=C(c1noc(c1)COc1c(C)cccc1C)NCc1cnc2c(c1)cccc2
• InChI: InChI=1S/C23H21N3O3/c1-15-6-5-7-16(2)22(15)28-14-19-11-21(26-29-19)23(27)25-13-17-10-18-8-3-4-9-20(18)24-12-17/h3-12H,13-14H2,1-2H3,(H,25,27)
• InChIKey: NRHRBEDOVAOHGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-dimethylphenoxymethyl)-N-(quinolin-3-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-dimethylphenoxymethyl)-N-(quinolin-3-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-dimethylphenoxy)methyl]-N-(3-quinolinylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.107404
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.174335
• LogD (pH = 7.4): 4.193474
• Log P: 4.1937313
• 摩尔折射率: 110.6727 cm^3
• 极化性: 42.83772 Å^3
• 极化表面积: 77.25 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: 1
• Log P: 4.19
• LOG S: -6.36
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6