2-(3-fluorophenyl)-N-[1-(pyrrolidine-1-carbonyl)azepan-3-yl]acetamide

• ChemBase编号: 732597
• 分子式: C19H26FN3O2
• 平均质量: 347.4270432
• 单一同位素质量: 347.20090531
• SMILES: C(=O)(N1CC(NC(=O)Cc2cc(F)ccc2)CCCC1)N1CCCC1
• Canonical SMILES: O=C(Cc1cccc(c1)F)NC1CCCCN(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C19H26FN3O2/c20-16-7-5-6-15(12-16)13-18(24)21-17-8-1-2-11-23(14-17)19(25)22-9-3-4-10-22/h5-7,12,17H,1-4,8-11,13-14H2,(H,21,24)
• InChIKey: CESQBBMOPOQXCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-N-[1-(pyrrolidine-1-carbonyl)azepan-3-yl]acetamide
• IUPAC传统名: 2-(3-fluorophenyl)-N-[1-(pyrrolidine-1-carbonyl)azepan-3-yl]acetamide
• 别名: 2-(3-fluorophenyl)-N-[1-(pyrrolidin-1-ylcarbonyl)azepan-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.963894
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8457052
• LogD (pH = 7.4): 1.8457056
• Log P: 1.8457056
• 摩尔折射率: 94.4145 cm^3
• 极化性: 36.048267 Å^3
• 极化表面积: 52.65 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: 1.94
• LOG S: -3.39
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3