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

• ChemBase编号: 439460
• 分子式: C14H23N3OS2
• 平均质量: 313.48192
• 单一同位素质量: 313.12825437
• SMILES: n1c(csc1CSC)CNC(=O)C1N(C)CCCCC1
• Canonical SMILES: CSCc1scc(n1)CNC(=O)C1CCCCCN1C
• InChI: InChI=1S/C14H23N3OS2/c1-17-7-5-3-4-6-12(17)14(18)15-8-11-9-20-13(16-11)10-19-2/h9,12H,3-8,10H2,1-2H3,(H,15,18)
• InChIKey: NOVSDJSSBKJTAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.441443
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.56311005
• LogD (pH = 7.4): 1.1843939
• Log P: 1.7931545
• 摩尔折射率: 85.4996 cm^3
• 极化性: 33.435738 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.82
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5