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

• ChemBase编号: 586222
• 分子式: C20H21N3O3S
• 平均质量: 383.46404
• 单一同位素质量: 383.13036255
• SMILES: n1c(oc(c1CN1CC(=O)N(c2cc(OC)ccc2)CC1)C)c1sccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C20H21N3O3S/c1-14-17(21-20(26-14)18-7-4-10-27-18)12-22-8-9-23(19(24)13-22)15-5-3-6-16(11-15)25-2/h3-7,10-11H,8-9,12-13H2,1-2H3
• InChIKey: PFTIKQOSQCDETO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.526134
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.317151
• LogD (pH = 7.4): 2.3856928
• Log P: 2.3866405
• 摩尔折射率: 113.9011 cm^3
• 极化性: 40.34398 Å^3
• 极化表面积: 58.81 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: 4.19
• LOG S: -3.02
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4