N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-4-(2,4-dioxoimidazolidin-1-yl)benzamide

• ChemBase编号: 739290
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NC(c2nc(c(s2)C)C)CC)cc1
• Canonical SMILES: CCC(c1sc(c(n1)C)C)NC(=O)c1ccc(cc1)N1CC(=O)NC1=O
• InChI: InChI=1S/C18H20N4O3S/c1-4-14(17-19-10(2)11(3)26-17)20-16(24)12-5-7-13(8-6-12)22-9-15(23)21-18(22)25/h5-8,14H,4,9H2,1-3H3,(H,20,24)(H,21,23,25)
• InChIKey: BPEZBHQOZITNFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-4-(2,4-dioxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-4-(2,4-dioxoimidazolidin-1-yl)benzamide
• 别名: N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-4-(2,4-dioxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.064495
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8300513
• LogD (pH = 7.4): 1.821478
• Log P: 1.8306804
• 摩尔折射率: 97.5092 cm^3
• 极化性: 36.853504 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: 2.07
• LOG S: -3.68
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 5