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

• ChemBase编号: 565572
• 分子式: C15H19N3O2S
• 平均质量: 305.39526
• 单一同位素质量: 305.11979786
• SMILES: c1(nc(c(o1)C)CN1C(C(=O)NCC1)C)c1c(ccs1)C
• Canonical SMILES: O=C1NCCN(C1C)Cc1nc(oc1C)c1sccc1C
• InChI: InChI=1S/C15H19N3O2S/c1-9-4-7-21-13(9)15-17-12(11(3)20-15)8-18-6-5-16-14(19)10(18)2/h4,7,10H,5-6,8H2,1-3H3,(H,16,19)
• InChIKey: UUYINVJRIJBPJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.59253
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6105838
• LogD (pH = 7.4): 1.7428848
• Log P: 1.7448629
• 摩尔折射率: 92.2987 cm^3
• 极化性: 31.849297 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.23
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3