1-(3-methoxybenzoyl)-4-{[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperazine

• ChemBase编号: 358238
• 分子式: C22H25N3O3S
• 平均质量: 411.5172
• 单一同位素质量: 411.16166268
• SMILES: n1c(c2sc(cc2)C)oc(c1CN1CCN(C(=O)c2cc(OC)ccc2)CC1)C
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)Cc1nc(oc1C)c1ccc(s1)C
• InChI: InChI=1S/C22H25N3O3S/c1-15-7-8-20(29-15)21-23-19(16(2)28-21)14-24-9-11-25(12-10-24)22(26)17-5-4-6-18(13-17)27-3/h4-8,13H,9-12,14H2,1-3H3
• InChIKey: PUUWZQHOWRULSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxybenzoyl)-4-{[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperazine
• IUPAC传统名: 1-(3-methoxybenzoyl)-4-{[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperazine
• 别名: 1-(3-methoxybenzoyl)-4-{[5-methyl-2-(5-methyl-2-thienyl)-1,3-oxazol-4-yl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0392053
• LogD (pH = 7.4): 3.3500326
• Log P: 3.3558633
• 摩尔折射率: 124.4404 cm^3
• 极化性: 43.737038 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 3.9
• LOG S: -3.96
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4