3-{[3-cyclopropyl-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]methyl}-1,3-oxazolidin-2-one

• ChemBase编号: 674994
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: n1(c(nc(n1)C1CC1)CN1C(=O)OCC1)c1c2ncccc2ccc1
• Canonical SMILES: O=C1OCCN1Cc1nc(nn1c1cccc2c1nccc2)C1CC1
• InChI: InChI=1S/C18H17N5O2/c24-18-22(9-10-25-18)11-15-20-17(13-6-7-13)21-23(15)14-5-1-3-12-4-2-8-19-16(12)14/h1-5,8,13H,6-7,9-11H2
• InChIKey: IPULHNLIKNJXQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-cyclopropyl-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]methyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{[5-cyclopropyl-2-(quinolin-8-yl)-1,2,4-triazol-3-yl]methyl}-1,3-oxazolidin-2-one
• 别名: 3-[(3-cyclopropyl-1-quinolin-8-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): 2.5490909
• LogD (pH = 7.4): 2.5513391
• Log P: 2.551368
• 摩尔折射率: 91.3342 cm^3
• 极化性: 36.38992 Å^3
• 极化表面积: 73.14 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: 5
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4