N,1-dimethyl-N-[2-(phenylsulfanyl)ethyl]azepane-2-carboxamide

• ChemBase编号: 590740
• 分子式: C17H26N2OS
• 平均质量: 306.46614
• 单一同位素质量: 306.17658446
• SMILES: C(=O)(C1N(C)CCCCC1)N(CCSc1ccccc1)C
• Canonical SMILES: CN(C(=O)C1CCCCCN1C)CCSc1ccccc1
• InChI: InChI=1S/C17H26N2OS/c1-18-12-8-4-7-11-16(18)17(20)19(2)13-14-21-15-9-5-3-6-10-15/h3,5-6,9-10,16H,4,7-8,11-14H2,1-2H3
• InChIKey: OVDQJHWRRUHGMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[2-(phenylsulfanyl)ethyl]azepane-2-carboxamide
• IUPAC传统名: N,1-dimethyl-N-[2-(phenylsulfanyl)ethyl]azepane-2-carboxamide
• 别名: N,1-dimethyl-N-[2-(phenylthio)ethyl]azepane-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.5054839
• LogD (pH = 7.4): 2.2710829
• Log P: 2.9857059
• 摩尔折射率: 91.2277 cm^3
• 极化性: 35.647255 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.98
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5