N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-3,5-dimethyl-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 751158
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C1(ON=C(C1)C)(C(=O)NCc1c(Oc2c(cccc2C)C)nccc1)C
• Canonical SMILES: O=C(C1(C)ON=C(C1)C)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C20H23N3O3/c1-13-7-5-8-14(2)17(13)25-18-16(9-6-10-21-18)12-22-19(24)20(4)11-15(3)23-26-20/h5-10H,11-12H2,1-4H3,(H,22,24)
• InChIKey: NTOGQYIUSORPRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-3,5-dimethyl-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-3,5-dimethyl-4H-1,2-oxazole-5-carboxamide
• 别名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-3,5-dimethyl-4,5-dihydroisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.357636
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.597695
• LogD (pH = 7.4): 3.5998611
• Log P: 3.5998893
• 摩尔折射率: 98.9936 cm^3
• 极化性: 38.080353 Å^3
• 极化表面积: 72.81 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: 3.06
• LOG S: -4.39
• 极化表面积: 72.81 Å^2
• 可自由旋转的化学键: 5