N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-4-(2,4-dioxoimidazolidin-1-yl)benzamide

• ChemBase编号: 713884
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NCCc2nc3c(s2)CCC3)cc1
• Canonical SMILES: O=C1CN(C(=O)N1)c1ccc(cc1)C(=O)NCCc1sc2c(n1)CCC2
• InChI: InChI=1S/C18H18N4O3S/c23-15-10-22(18(25)21-15)12-6-4-11(5-7-12)17(24)19-9-8-16-20-13-2-1-3-14(13)26-16/h4-7H,1-3,8-10H2,(H,19,24)(H,21,23,25)
• InChIKey: BQIRZVCUGKYIDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-4-(2,4-dioxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-4-(2,4-dioxoimidazolidin-1-yl)benzamide
• 别名: N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-4-(2,4-dioxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.064496
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2123033
• LogD (pH = 7.4): 1.2040105
• Log P: 1.2132164
• 摩尔折射率: 95.9384 cm^3
• 极化性: 36.140953 Å^3
• 极化表面积: 91.4 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: 4
• 质子供体: 2
• Log P: 1.56
• LOG S: -3.23
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 5