2-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 820431
• 分子式: C24H21N5O3S2
• 平均质量: 491.58524
• 单一同位素质量: 491.10858156
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)c2sc(cc2)C)CC1)Cc1nc2n(c1)ccs2
• Canonical SMILES: Cc1ccc(s1)C(=O)N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C24H21N5O3S2/c1-15-5-6-19(34-15)22(31)27-9-7-26(8-10-27)18-4-2-3-17-20(18)23(32)29(21(17)30)14-16-13-28-11-12-33-24(28)25-16/h2-6,11-13H,7-10,14H2,1H3
• InChIKey: RZBKJMSAJPRODG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]isoindole-1,3-dione
• 别名: 2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-4-{4-[(5-methyl-2-thienyl)carbonyl]-1-piperazinyl}-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1283884
• LogD (pH = 7.4): 3.1379008
• Log P: 3.1380234
• 摩尔折射率: 143.1229 cm^3
• 极化性: 47.953453 Å^3
• 极化表面积: 78.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.48
• LOG S: -6.54
• 极化表面积: 78.23 Å^2
• 可自由旋转的化学键: 4