5-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-5-(2-methylpropyl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 408705
• 分子式: C25H31N5O2S2
• 平均质量: 497.67594
• 单一同位素质量: 497.19191726
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc3c(nsn3)cc2)CC1)CC(C)C)CCc1sccc1
• Canonical SMILES: CC(CC1(NC(=O)N(C1=O)CCc1cccs1)C1CCN(CC1)Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C25H31N5O2S2/c1-17(2)15-25(23(31)30(24(32)26-25)12-9-20-4-3-13-33-20)19-7-10-29(11-8-19)16-18-5-6-21-22(14-18)28-34-27-21/h3-6,13-14,17,19H,7-12,15-16H2,1-2H3,(H,26,32)
• InChIKey: JOACDJAVFPCJEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-5-(2-methylpropyl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-5-(2-methylpropyl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-piperidinyl]-5-isobutyl-3-[2-(2-thienyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.608869
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.605153
• LogD (pH = 7.4): 4.3511734
• Log P: 4.9538126
• 摩尔折射率: 135.807 cm^3
• 极化性: 53.15003 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.7
• LOG S: -5.99
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7