2-{[1-(azepan-1-yl)propan-2-yl]amino}-N-(4-fluoro-2-methylphenyl)acetamide

• ChemBase编号: 558594
• 分子式: C18H28FN3O
• 平均质量: 321.4328232
• 单一同位素质量: 321.22164075
• SMILES: N(c1c(cc(cc1)F)C)C(=O)CNC(CN1CCCCCC1)C
• Canonical SMILES: CC(CN1CCCCCC1)NCC(=O)Nc1ccc(cc1C)F
• InChI: InChI=1S/C18H28FN3O/c1-14-11-16(19)7-8-17(14)21-18(23)12-20-15(2)13-22-9-5-3-4-6-10-22/h7-8,11,15,20H,3-6,9-10,12-13H2,1-2H3,(H,21,23)
• InChIKey: SVLAYSNQZYIEBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(azepan-1-yl)propan-2-yl]amino}-N-(4-fluoro-2-methylphenyl)acetamide
• IUPAC传统名: 2-{[1-(azepan-1-yl)propan-2-yl]amino}-N-(4-fluoro-2-methylphenyl)acetamide
• 别名: 2-[(2-azepan-1-yl-1-methylethyl)amino]-N-(4-fluoro-2-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.864798
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.19282374
• LogD (pH = 7.4): 1.4246932
• Log P: 3.1056845
• 摩尔折射率: 93.4938 cm^3
• 极化性: 35.520874 Å^3
• 极化表面积: 44.37 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: 2
• Log P: 3.35
• LOG S: -4.41
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6