2-(2-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}-4-(thiophen-2-yl)phenoxy)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

• ChemBase编号: 364665
• 分子式: C34H35N5O3S
• 平均质量: 593.7384
• 单一同位素质量: 593.24606101
• SMILES: n1c(oc(n1)CNC(=O)COc1c(cc(c2sccc2)cc1)CN1CCN(c2c(c(ccc2)C)C)CC1)c1ccccc1
• Canonical SMILES: O=C(COc1ccc(cc1CN1CCN(CC1)c1cccc(c1C)C)c1cccs1)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C34H35N5O3S/c1-24-8-6-11-29(25(24)2)39-17-15-38(16-18-39)22-28-20-27(31-12-7-19-43-31)13-14-30(28)41-23-32(40)35-21-33-36-37-34(42-33)26-9-4-3-5-10-26/h3-14,19-20H,15-18,21-23H2,1-2H3,(H,35,40)
• InChIKey: XCMPCNIVPYAZLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}-4-(thiophen-2-yl)phenoxy)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-(2-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}-4-(thiophen-2-yl)phenoxy)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• 别名: 2-[2-{[4-(2,3-dimethylphenyl)-1-piperazinyl]methyl}-4-(2-thienyl)phenoxy]-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.415285
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.6516812
• LogD (pH = 7.4): 5.289822
• Log P: 5.644994
• 摩尔折射率: 182.4913 cm^3
• 极化性: 66.5919 Å^3
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.99
• LOG S: -7.75
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 10