N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1-methylazepane-2-carboxamide

• ChemBase编号: 408446
• 分子式: C14H23N3OS
• 平均质量: 281.41692
• 单一同位素质量: 281.15618337
• SMILES: n1c(scc1CC)CNC(=O)C1N(C)CCCCC1
• Canonical SMILES: CCc1csc(n1)CNC(=O)C1CCCCCN1C
• InChI: InChI=1S/C14H23N3OS/c1-3-11-10-19-13(16-11)9-15-14(18)12-7-5-4-6-8-17(12)2/h10,12H,3-9H2,1-2H3,(H,15,18)
• InChIKey: JCVHRSWNGYGGCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1-methylazepane-2-carboxamide
• IUPAC传统名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1-methylazepane-2-carboxamide
• 别名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1-methyl-2-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.2610445
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.17000352
• LogD (pH = 7.4): 1.4908735
• Log P: 1.8801156
• 摩尔折射率: 77.6463 cm^3
• 极化性: 30.289047 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.29
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4