4-{1-ethyl-5-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]-1H-1,2,4-triazol-3-yl}benzamide

• ChemBase编号: 837299
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c1(c2c(c(on2)C)COC)nc(nn1CC)c1ccc(C(=O)N)cc1
• Canonical SMILES: COCc1c(C)onc1c1nc(nn1CC)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C17H19N5O3/c1-4-22-17(14-13(9-24-3)10(2)25-21-14)19-16(20-22)12-7-5-11(6-8-12)15(18)23/h5-8H,4,9H2,1-3H3,(H2,18,23)
• InChIKey: IXAJAOZMJUIHIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-ethyl-5-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]-1H-1,2,4-triazol-3-yl}benzamide
• IUPAC传统名: 4-{1-ethyl-5-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]-1,2,4-triazol-3-yl}benzamide
• 别名: 4-{1-ethyl-5-[4-(methoxymethyl)-5-methylisoxazol-3-yl]-1H-1,2,4-triazol-3-yl}benzamide

理论计算性质

JChem

• Acid pKa: 13.903838
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.026187
• LogD (pH = 7.4): 2.026188
• Log P: 2.026188
• 摩尔折射率: 126.262 cm^3
• 极化性: 35.391068 Å^3
• 极化表面积: 109.06 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: 6
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.03
• 极化表面积: 109.06 Å^2
• 可自由旋转的化学键: 6