3-(4-{[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)-1λ6-thiolane-1,1-dione

• ChemBase编号: 317608
• 分子式: C23H27N3O3S
• 平均质量: 425.54378
• 单一同位素质量: 425.17731274
• SMILES: c1(nc(c(o1)C)CN1CCN(C2CS(=O)(=O)CC2)CC1)c1c2c(ccc1)cccc2
• Canonical SMILES: Cc1oc(nc1CN1CCN(CC1)C1CCS(=O)(=O)C1)c1cccc2c1cccc2
• InChI: InChI=1S/C23H27N3O3S/c1-17-22(15-25-10-12-26(13-11-25)19-9-14-30(27,28)16-19)24-23(29-17)21-8-4-6-18-5-2-3-7-20(18)21/h2-8,19H,9-16H2,1H3
• InChIKey: GVBNICCBBXSGFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-(4-{[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)-1λ^6-thiolane-1,1-dione
• 别名: 1-(1,1-dioxidotetrahydro-3-thienyl)-4-{[5-methyl-2-(1-naphthyl)-1,3-oxazol-4-yl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1650641
• LogD (pH = 7.4): 1.7623168
• Log P: 1.7790173
• 摩尔折射率: 128.0905 cm^3
• 极化性: 48.204655 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.93
• LOG S: -1.96
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4