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

• ChemBase编号: 767769
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCCc1nc2c(s1)CCC2)C)C
• Canonical SMILES: O=C(CC1C(=O)N(C(=O)N1C)C)NCCc1sc2c(n1)CCC2
• InChI: InChI=1S/C15H20N4O3S/c1-18-10(14(21)19(2)15(18)22)8-12(20)16-7-6-13-17-9-4-3-5-11(9)23-13/h10H,3-8H2,1-2H3,(H,16,20)
• InChIKey: POBULRGNILZUGH-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)-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide
• IUPAC传统名: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide
• 别名: N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.177367
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.04750747
• LogD (pH = 7.4): 0.048293356
• Log P: 0.048303455
• 摩尔折射率: 84.3306 cm^3
• 极化性: 32.34505 Å^3
• 极化表面积: 82.61 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: 1
• Log P: -0.28
• LOG S: -2.72
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5