N-[(5-fluoro-1H-indol-2-yl)methyl]-N,1-dimethylazepane-2-carboxamide

• ChemBase编号: 402898
• 分子式: C18H24FN3O
• 平均质量: 317.4010632
• 单一同位素质量: 317.19034062
• SMILES: C(=O)(N(Cc1[nH]c2c(c1)cc(cc2)F)C)C1N(C)CCCCC1
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)CN(C(=O)C1CCCCCN1C)C
• InChI: InChI=1S/C18H24FN3O/c1-21-9-5-3-4-6-17(21)18(23)22(2)12-15-11-13-10-14(19)7-8-16(13)20-15/h7-8,10-11,17,20H,3-6,9,12H2,1-2H3
• InChIKey: LIKAQAPJKYQEPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-1H-indol-2-yl)methyl]-N,1-dimethylazepane-2-carboxamide
• IUPAC传统名: N-[(5-fluoro-1H-indol-2-yl)methyl]-N,1-dimethylazepane-2-carboxamide
• 别名: N-[(5-fluoro-1H-indol-2-yl)methyl]-N,1-dimethyl-2-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.722572
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.060761914
• LogD (pH = 7.4): 1.7075
• Log P: 2.7013915
• 摩尔折射率: 89.9696 cm^3
• 极化性: 35.597702 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.56
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3