N,1-dimethyl-N-{[3-(methylsulfanyl)phenyl]methyl}azepane-2-carboxamide

• ChemBase编号: 816558
• 分子式: C17H26N2OS
• 平均质量: 306.46614
• 单一同位素质量: 306.17658446
• SMILES: C(=O)(N(Cc1cc(SC)ccc1)C)C1N(C)CCCCC1
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)C1CCCCCN1C)C
• InChI: InChI=1S/C17H26N2OS/c1-18-11-6-4-5-10-16(18)17(20)19(2)13-14-8-7-9-15(12-14)21-3/h7-9,12,16H,4-6,10-11,13H2,1-3H3
• InChIKey: NLLOVTFZVJDWTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.38250253
• LogD (pH = 7.4): 2.1482356
• Log P: 3.1681437
• 摩尔折射率: 91.5481 cm^3
• 极化性: 35.641716 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.81
• LOG S: -3.83
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4