3-{[3-(2-methyl-1,3-thiazol-4-yl)-1-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl}-1,3-oxazolidin-2-one

• ChemBase编号: 665841
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c1(nc(n(n1)Cc1c(C)cccc1)CN1C(=O)OCC1)c1nc(sc1)C
• Canonical SMILES: O=C1OCCN1Cc1nc(nn1Cc1ccccc1C)c1csc(n1)C
• InChI: InChI=1S/C18H19N5O2S/c1-12-5-3-4-6-14(12)9-23-16(10-22-7-8-25-18(22)24)20-17(21-23)15-11-26-13(2)19-15/h3-6,11H,7-10H2,1-2H3
• InChIKey: DVXLEQFXZMVDML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(2-methyl-1,3-thiazol-4-yl)-1-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{[5-(2-methyl-1,3-thiazol-4-yl)-2-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]methyl}-1,3-oxazolidin-2-one
• 别名: 3-{[1-(2-methylbenzyl)-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2786179
• LogD (pH = 7.4): 3.2786577
• Log P: 3.2786582
• 摩尔折射率: 120.273 cm^3
• 极化性: 37.77497 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.21
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5