4-ethyl-1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 735102
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: n1(c(=O)n(nc1C1CCNCC1)Cc1nc(oc1C)c1sccc1)CC
• Canonical SMILES: CCn1c(nn(c1=O)Cc1nc(oc1C)c1cccs1)C1CCNCC1
• InChI: InChI=1S/C18H23N5O2S/c1-3-22-16(13-6-8-19-9-7-13)21-23(18(22)24)11-14-12(2)25-17(20-14)15-5-4-10-26-15/h4-5,10,13,19H,3,6-9,11H2,1-2H3
• InChIKey: SCSWHWOTNZJFGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-5-(piperidin-4-yl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-5-piperidin-4-yl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.124956
• LogD (pH = 7.4): -0.47154742
• Log P: 2.0971956
• 摩尔折射率: 110.0802 cm^3
• 极化性: 38.608616 Å^3
• 极化表面积: 73.97 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: 1
• Log P: 2.06
• LOG S: -3.68
• 极化表面积: 77.88 Å^2
• 可自由旋转的化学键: 5