5-(4-chloro-2-methoxyphenoxymethyl)-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 779378
• 分子式: C21H25ClN4O4
• 平均质量: 432.9006
• 单一同位素质量: 432.15643298
• SMILES: c1(noc(c1)COc1c(cc(cc1)Cl)OC)C(=O)NC(Cn1cncc1)C(C)(C)C
• Canonical SMILES: COc1cc(Cl)ccc1OCc1onc(c1)C(=O)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C21H25ClN4O4/c1-21(2,3)19(11-26-8-7-23-13-26)24-20(27)16-10-15(30-25-16)12-29-17-6-5-14(22)9-18(17)28-4/h5-10,13,19H,11-12H2,1-4H3,(H,24,27)
• InChIKey: BXIMZRMSYMJDHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-2-methoxyphenoxymethyl)-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-chloro-2-methoxyphenoxymethyl)-N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-chloro-2-methoxyphenoxy)methyl]-N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.277244
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7886853
• LogD (pH = 7.4): 3.2530513
• Log P: 3.3201323
• 摩尔折射率: 113.0774 cm^3
• 极化性: 43.182293 Å^3
• 极化表面积: 91.41 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: 1
• Log P: 3.45
• LOG S: -5.07
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 8