(4S)-4-(propan-2-yl)-3-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-1,3-oxazolidin-2-one

• ChemBase编号: 313411
• 分子式: C12H20N4O2
• 平均质量: 252.3128
• 单一同位素质量: 252.1586259
• SMILES: N1(C(=O)OC[C@@H]1C(C)C)Cc1n(cnn1)C(C)C
• Canonical SMILES: CC([C@H]1COC(=O)N1Cc1nncn1C(C)C)C
• InChI: InChI=1S/C12H20N4O2/c1-8(2)10-6-18-12(17)15(10)5-11-14-13-7-16(11)9(3)4/h7-10H,5-6H2,1-4H3/t10-/m1/s1
• InChIKey: HWCNUCZXPDHUKP-SNVBAGLBSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-(propan-2-yl)-3-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-1,3-oxazolidin-2-one
• IUPAC传统名: (4S)-4-isopropyl-3-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-1,3-oxazolidin-2-one
• 别名: (4S)-4-isopropyl-3-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8845651
• LogD (pH = 7.4): 0.88467574
• Log P: 0.8846772
• 摩尔折射率: 68.503 cm^3
• 极化性: 25.814442 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.34
• LOG S: -2.19
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4