N-({4-hydroxy-1-[(2-methyl-1,3-thiazol-4-yl)methyl]azepan-4-yl}methyl)thiophene-2-carboxamide

• ChemBase编号: 613405
• 分子式: C17H23N3O2S2
• 平均质量: 365.51342
• 单一同位素质量: 365.12316899
• SMILES: n1c(csc1C)CN1CCC(CNC(=O)c2sccc2)(O)CCC1
• Canonical SMILES: Cc1scc(n1)CN1CCCC(CC1)(O)CNC(=O)c1cccs1
• InChI: InChI=1S/C17H23N3O2S2/c1-13-19-14(11-24-13)10-20-7-3-5-17(22,6-8-20)12-18-16(21)15-4-2-9-23-15/h2,4,9,11,22H,3,5-8,10,12H2,1H3,(H,18,21)
• InChIKey: ZHJPNCIPIXJNDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-hydroxy-1-[(2-methyl-1,3-thiazol-4-yl)methyl]azepan-4-yl}methyl)thiophene-2-carboxamide
• IUPAC传统名: N-({4-hydroxy-1-[(2-methyl-1,3-thiazol-4-yl)methyl]azepan-4-yl}methyl)thiophene-2-carboxamide
• 别名: N-({4-hydroxy-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-azepanyl}methyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.922422
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.57743883
• LogD (pH = 7.4): 1.020571
• Log P: 1.3260815
• 摩尔折射率: 96.9401 cm^3
• 极化性: 37.15676 Å^3
• 极化表面积: 65.46 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: 0.86
• LOG S: -2.6
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5