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

• ChemBase编号: 446748
• 分子式: C16H21N3OS2
• 平均质量: 335.48744
• 单一同位素质量: 335.11260431
• SMILES: n1c(csc1CSC)CNC(=O)c1cc(CN(C)C)ccc1
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1cccc(c1)CN(C)C
• InChI: InChI=1S/C16H21N3OS2/c1-19(2)9-12-5-4-6-13(7-12)16(20)17-8-14-10-22-15(18-14)11-21-3/h4-7,10H,8-9,11H2,1-3H3,(H,17,20)
• InChIKey: JMGFLXIUUWBPOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.649124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5177666
• LogD (pH = 7.4): 1.2545893
• Log P: 2.190336
• 摩尔折射率: 94.7955 cm^3
• 极化性: 36.1603 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.56
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7