4-(dimethylamino)-N-(5-fluoro-2-methylphenyl)azepane-1-carboxamide

• ChemBase编号: 503622
• 分子式: C16H24FN3O
• 平均质量: 293.3796632
• 单一同位素质量: 293.19034062
• SMILES: C(=O)(Nc1cc(ccc1C)F)N1CCC(N(C)C)CCC1
• Canonical SMILES: Fc1ccc(c(c1)NC(=O)N1CCCC(CC1)N(C)C)C
• InChI: InChI=1S/C16H24FN3O/c1-12-6-7-13(17)11-15(12)18-16(21)20-9-4-5-14(8-10-20)19(2)3/h6-7,11,14H,4-5,8-10H2,1-3H3,(H,18,21)
• InChIKey: BIOFONNSSOMZKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethylamino)-N-(5-fluoro-2-methylphenyl)azepane-1-carboxamide
• IUPAC传统名: 4-(dimethylamino)-N-(5-fluoro-2-methylphenyl)azepane-1-carboxamide
• 别名: 4-(dimethylamino)-N-(5-fluoro-2-methylphenyl)azepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.9854355
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.911712
• LogD (pH = 7.4): 0.160211
• Log P: 2.525055
• 摩尔折射率: 84.7444 cm^3
• 极化性: 31.455677 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.35
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2