1-methyl-N-{2-[2-(trifluoromethyl)phenyl]ethyl}azepane-2-carboxamide

• ChemBase编号: 422987
• 分子式: C17H23F3N2O
• 平均质量: 328.3725296
• 单一同位素质量: 328.17624803
• SMILES: C(c1c(CCNC(=O)C2N(C)CCCCC2)cccc1)(F)(F)F
• Canonical SMILES: CN1CCCCCC1C(=O)NCCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H23F3N2O/c1-22-12-6-2-3-9-15(22)16(23)21-11-10-13-7-4-5-8-14(13)17(18,19)20/h4-5,7-8,15H,2-3,6,9-12H2,1H3,(H,21,23)
• InChIKey: JUNRGGPLNQIINR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{2-[2-(trifluoromethyl)phenyl]ethyl}azepane-2-carboxamide
• IUPAC传统名: 1-methyl-N-{2-[2-(trifluoromethyl)phenyl]ethyl}azepane-2-carboxamide
• 别名: 1-methyl-N-{2-[2-(trifluoromethyl)phenyl]ethyl}-2-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.040876
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.7643864
• LogD (pH = 7.4): 2.5361035
• Log P: 3.4827602
• 摩尔折射率: 84.6212 cm^3
• 极化性: 31.759478 Å^3
• 极化表面积: 32.34 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: 1
• Log P: 2.93
• LOG S: -4.1
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5