3-(3-hydroxy-3-methylbutyl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}benzamide

• ChemBase编号: 344020
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: n1c(cc(o1)CN(C(=O)c1cc(CCC(O)(C)C)ccc1)C)c1ccncc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C22H25N3O3/c1-22(2,27)10-7-16-5-4-6-18(13-16)21(26)25(3)15-19-14-20(24-28-19)17-8-11-23-12-9-17/h4-6,8-9,11-14,27H,7,10,15H2,1-3H3
• InChIKey: FHVOCDHAMZWWKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7538993
• LogD (pH = 7.4): 2.7586322
• Log P: 2.758693
• 摩尔折射率: 108.6981 cm^3
• 极化性: 42.221558 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.52
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 7