3-(2-oxo-2-{3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}ethyl)-1,3-oxazolidin-2-one

• ChemBase编号: 864644
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: n12c(nnc1CCN(C(=O)CN1C(=O)OCC1)CC2)c1ccccc1
• Canonical SMILES: O=C(N1CCc2n(CC1)c(nn2)c1ccccc1)CN1CCOC1=O
• InChI: InChI=1S/C17H19N5O3/c23-15(12-21-10-11-25-17(21)24)20-7-6-14-18-19-16(22(14)9-8-20)13-4-2-1-3-5-13/h1-5H,6-12H2
• InChIKey: LPUMNKNEFXTCGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-oxo-2-{3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}ethyl)-1,3-oxazolidin-2-one
• IUPAC传统名: 3-(2-oxo-2-{3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}ethyl)-1,3-oxazolidin-2-one
• 别名: 3-[2-oxo-2-(3-phenyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.368452
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.015730089
• LogD (pH = 7.4): 0.015872994
• Log P: 0.015874816
• 摩尔折射率: 101.4534 cm^3
• 极化性: 34.795017 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.83
• LOG S: -2.4
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 3