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

• ChemBase编号: 452679
• 分子式: C25H27N3O5
• 平均质量: 449.49898
• 单一同位素质量: 449.19507098
• SMILES: n1c(oc(c1CN1CC(=O)N(c2cc(cc(c2)C)C)CC1)C)c1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(cc2c1OCO2)c1nc(c(o1)C)CN1CCN(C(=O)C1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C25H27N3O5/c1-15-7-16(2)9-19(8-15)28-6-5-27(13-23(28)29)12-20-17(3)33-25(26-20)18-10-21(30-4)24-22(11-18)31-14-32-24/h7-11H,5-6,12-14H2,1-4H3
• InChIKey: BZANXLLTFAIQNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-4-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-2-one
• IUPAC传统名: 1-(3,5-dimethylphenyl)-4-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-2-one
• 别名: 1-(3,5-dimethylphenyl)-4-{[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.530575
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.110612
• LogD (pH = 7.4): 3.257337
• Log P: 3.2595687
• 摩尔折射率: 132.8605 cm^3
• 极化性: 47.664375 Å^3
• 极化表面积: 77.27 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: 4.73
• LOG S: -3.74
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 4