3-(4-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)-1λ6-thiolane-1,1-dione

• ChemBase编号: 515305
• 分子式: C21H27N3O6S
• 平均质量: 449.52058
• 单一同位素质量: 449.1620566
• SMILES: S1(=O)(=O)CC(N2CCN(Cc3nc(oc3C)c3cc4c(c(c3)OC)OCO4)CC2)CC1
• Canonical SMILES: COc1cc(cc2c1OCO2)c1nc(c(o1)C)CN1CCN(CC1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C21H27N3O6S/c1-14-17(11-23-4-6-24(7-5-23)16-3-8-31(25,26)12-16)22-21(30-14)15-9-18(27-2)20-19(10-15)28-13-29-20/h9-10,16H,3-8,11-13H2,1-2H3
• InChIKey: NNPNGLNLOIWWNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-(4-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-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-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -0.34127164
• LogD (pH = 7.4): 0.23926269
• Log P: 0.2551028
• 摩尔折射率: 123.8704 cm^3
• 极化性: 45.73344 Å^3
• 极化表面积: 94.34 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: 9
• 质子供体: 0
• Log P: 0.42
• LOG S: -0.07
• 极化表面积: 94.34 Å^2
• 可自由旋转的化学键: 4