4-{1-butyl-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1H-1,2,4-triazol-3-yl}benzamide

• ChemBase编号: 408153
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: n1c(n(nc1c1ccc(C(=O)N)cc1)CCCC)CN1C(=O)OCC1
• Canonical SMILES: CCCCn1nc(nc1CN1CCOC1=O)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C17H21N5O3/c1-2-3-8-22-14(11-21-9-10-25-17(21)24)19-16(20-22)13-6-4-12(5-7-13)15(18)23/h4-7H,2-3,8-11H2,1H3,(H2,18,23)
• InChIKey: KCOODLUCLMTCCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-butyl-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1H-1,2,4-triazol-3-yl}benzamide
• IUPAC传统名: 4-{1-butyl-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1,2,4-triazol-3-yl}benzamide
• 别名: 4-{1-butyl-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1H-1,2,4-triazol-3-yl}benzamide

理论计算性质

JChem

• Acid pKa: 13.907837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9146178
• LogD (pH = 7.4): 1.9146233
• Log P: 1.9146234
• 摩尔折射率: 114.2941 cm^3
• 极化性: 35.22021 Å^3
• 极化表面积: 103.34 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: 2.08
• LOG S: -3.48
• 极化表面积: 103.34 Å^2
• 可自由旋转的化学键: 7