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

• ChemBase编号: 482046
• 分子式: C24H27N3O3S
• 平均质量: 437.55448
• 单一同位素质量: 437.17731274
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1CC(=O)N(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)Cc1nc(oc1C)c1ccc(cc1)SC
• InChI: InChI=1S/C24H27N3O3S/c1-17-22(25-24(30-17)19-7-9-21(31-3)10-8-19)15-26-11-12-27(23(28)16-26)14-18-5-4-6-20(13-18)29-2/h4-10,13H,11-12,14-16H2,1-3H3
• InChIKey: AFEPDJRAEKJOTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.117925
• LogD (pH = 7.4): 3.3013048
• Log P: 3.3042243
• 摩尔折射率: 134.6051 cm^3
• 极化性: 48.394108 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.26
• LOG S: -3.24
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5