4-methyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 324943
• 分子式: C17H20N4O2S2
• 平均质量: 376.4963
• 单一同位素质量: 376.1027679
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCc2nc(sc2)CSC)ccc1C
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C17H20N4O2S2/c1-11-3-4-12(7-14(11)21-6-5-18-17(21)23)16(22)19-8-13-9-25-15(20-13)10-24-2/h3-4,7,9H,5-6,8,10H2,1-2H3,(H,18,23)(H,19,22)
• InChIKey: YRDLMRSLQXXNEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: 4-methyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: 4-methyl-N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)-3-(2-oxoimidazolidin-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.619723
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5826927
• LogD (pH = 7.4): 1.5827421
• Log P: 1.5827427
• 摩尔折射率: 100.8773 cm^3
• 极化性: 38.05382 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.31
• LOG S: -3.06
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6