1-butyl-4-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperazin-2-one

• ChemBase编号: 406587
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: c1(nc(c(o1)C)CN1CC(=O)N(CC1)CCCC)c1c(ccs1)C
• Canonical SMILES: CCCCN1CCN(CC1=O)Cc1nc(oc1C)c1sccc1C
• InChI: InChI=1S/C18H25N3O2S/c1-4-5-7-21-9-8-20(12-16(21)22)11-15-14(3)23-18(19-15)17-13(2)6-10-24-17/h6,10H,4-5,7-9,11-12H2,1-3H3
• InChIKey: ZQLMEVVKBCNGQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-4-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperazin-2-one
• IUPAC传统名: 1-butyl-4-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperazin-2-one
• 别名: 1-butyl-4-{[5-methyl-2-(3-methyl-2-thienyl)-1,3-oxazol-4-yl]methyl}piperazin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6003492
• LogD (pH = 7.4): 2.7218819
• Log P: 2.7236738
• 摩尔折射率: 106.5751 cm^3
• 极化性: 37.361645 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.38
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6