4-(2,4-dioxoimidazolidin-1-yl)-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}benzamide

• ChemBase编号: 448664
• 分子式: C16H15N5O3S
• 平均质量: 357.387
• 单一同位素质量: 357.08956037
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NCc2nc3n(c2)CCS3)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C16H15N5O3S/c22-13-9-21(15(24)19-13)12-3-1-10(2-4-12)14(23)17-7-11-8-20-5-6-25-16(20)18-11/h1-4,8H,5-7,9H2,(H,17,23)(H,19,22,24)
• InChIKey: XZLOBNPYCBJXDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dioxoimidazolidin-1-yl)-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}benzamide
• IUPAC传统名: 4-(2,4-dioxoimidazolidin-1-yl)-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}benzamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-4-(2,4-dioxoimidazolidin-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 9.0645075
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.25598276
• LogD (pH = 7.4): 0.28838533
• Log P: 0.29813823
• 摩尔折射率: 92.1038 cm^3
• 极化性: 34.64221 Å^3
• 极化表面积: 96.33 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: 4
• 质子供体: 2
• Log P: -0.59
• LOG S: -2.61
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 4