5-(4-acetylphenoxymethyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 824833
• 分子式: C24H25N3O5
• 平均质量: 435.4724
• 单一同位素质量: 435.17942092
• SMILES: c1(noc(c1)COc1ccc(C(=O)C)cc1)C(=O)N(Cc1ccncc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1ccncc1)CC1CCCO1)c1noc(c1)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C24H25N3O5/c1-17(28)19-4-6-20(7-5-19)31-16-22-13-23(26-32-22)24(29)27(15-21-3-2-12-30-21)14-18-8-10-25-11-9-18/h4-11,13,21H,2-3,12,14-16H2,1H3
• InChIKey: MXXQOXURDFEULC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-acetylphenoxymethyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-acetylphenoxymethyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-acetylphenoxy)methyl]-N-(4-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 16.268597
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8818741
• LogD (pH = 7.4): 1.9898546
• Log P: 1.9914742
• 摩尔折射率: 118.0663 cm^3
• 极化性: 44.74108 Å^3
• 极化表面积: 94.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.58
• 极化表面积: 94.76 Å^2
• 可自由旋转的化学键: 9