4-(dimethylamino)-N-[(2-fluorophenyl)methyl]azepane-1-carboxamide

• ChemBase编号: 760461
• 分子式: C16H24FN3O
• 平均质量: 293.3796632
• 单一同位素质量: 293.19034062
• SMILES: C(=O)(N1CCC(N(C)C)CCC1)NCc1c(F)cccc1
• Canonical SMILES: CN(C1CCCN(CC1)C(=O)NCc1ccccc1F)C
• InChI: InChI=1S/C16H24FN3O/c1-19(2)14-7-5-10-20(11-9-14)16(21)18-12-13-6-3-4-8-15(13)17/h3-4,6,8,14H,5,7,9-12H2,1-2H3,(H,18,21)
• InChIKey: XSFAXBHHZXREIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethylamino)-N-[(2-fluorophenyl)methyl]azepane-1-carboxamide
• IUPAC传统名: 4-(dimethylamino)-N-[(2-fluorophenyl)methyl]azepane-1-carboxamide
• 别名: 4-(dimethylamino)-N-(2-fluorobenzyl)-1-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.668099
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.7182295
• LogD (pH = 7.4): -0.64630944
• Log P: 1.7185382
• 摩尔折射率: 82.7574 cm^3
• 极化性: 31.540096 Å^3
• 极化表面积: 35.58 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: 1.9
• LOG S: -2.96
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3