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

• ChemBase编号: 645317
• 分子式: C22H31N3O4S
• 平均质量: 433.56424
• 单一同位素质量: 433.20352749
• SMILES: c1(nc(c(o1)C)CN1CCN(C2CS(=O)(=O)CC2)CC1)c1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)c1oc(c(n1)CN1CCN(CC1)C1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C22H31N3O4S/c1-15-12-21(28-4)16(2)11-19(15)22-23-20(17(3)29-22)13-24-6-8-25(9-7-24)18-5-10-30(26,27)14-18/h11-12,18H,5-10,13-14H2,1-4H3
• InChIKey: NZDZLUPCDHIENO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0555389
• LogD (pH = 7.4): 1.6425432
• Log P: 1.6587121
• 摩尔折射率: 128.1859 cm^3
• 极化性: 46.739246 Å^3
• 极化表面积: 75.88 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: 7
• 质子供体: 0
• Log P: 1.47
• LOG S: -1.72
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4