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

• ChemBase编号: 722372
• 分子式: C17H19N3O2S2
• 平均质量: 361.48166
• 单一同位素质量: 361.09186886
• SMILES: N1(C(=O)CCC1)c1ccc(C(=O)NCc2nc(sc2)CSC)cc1
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C17H19N3O2S2/c1-23-11-15-19-13(10-24-15)9-18-17(22)12-4-6-14(7-5-12)20-8-2-3-16(20)21/h4-7,10H,2-3,8-9,11H2,1H3,(H,18,22)
• InChIKey: ZCJVBODWGNVVJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.622336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5776688
• LogD (pH = 7.4): 1.577718
• Log P: 1.5777187
• 摩尔折射率: 97.127 cm^3
• 极化性: 36.977486 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 1.96
• LOG S: -3.51
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6