N-[2-(azepan-1-yl)ethyl]-2-(dimethylamino)-2-(3-fluorophenyl)acetamide

• ChemBase编号: 513898
• 分子式: C18H28FN3O
• 平均质量: 321.4328232
• 单一同位素质量: 321.22164075
• SMILES: c1(C(C(=O)NCCN2CCCCCC2)N(C)C)cc(F)ccc1
• Canonical SMILES: CN(C(c1cccc(c1)F)C(=O)NCCN1CCCCCC1)C
• InChI: InChI=1S/C18H28FN3O/c1-21(2)17(15-8-7-9-16(19)14-15)18(23)20-10-13-22-11-5-3-4-6-12-22/h7-9,14,17H,3-6,10-13H2,1-2H3,(H,20,23)
• InChIKey: SYBZMWYROFXSNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)ethyl]-2-(dimethylamino)-2-(3-fluorophenyl)acetamide
• IUPAC传统名: N-[2-(azepan-1-yl)ethyl]-2-(dimethylamino)-2-(3-fluorophenyl)acetamide
• 别名: N-[2-(1-azepanyl)ethyl]-2-(dimethylamino)-2-(3-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.969967
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6833267
• LogD (pH = 7.4): 1.066867
• Log P: 2.477597
• 摩尔折射率: 92.128 cm^3
• 极化性: 35.60405 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.93
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6