2-[3-({4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}methyl)phenoxy]acetamide

• ChemBase编号: 533638
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: c1(CN2CCN(Cc3cc(OCC(=O)N)ccc3)CCC2)c(F)cccc1
• Canonical SMILES: NC(=O)COc1cccc(c1)CN1CCCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C21H26FN3O2/c22-20-8-2-1-6-18(20)15-25-10-4-9-24(11-12-25)14-17-5-3-7-19(13-17)27-16-21(23)26/h1-3,5-8,13H,4,9-12,14-16H2,(H2,23,26)
• InChIKey: IBUIDMPLTHYHKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}methyl)phenoxy]acetamide
• IUPAC传统名: 2-[3-({4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}methyl)phenoxy]acetamide
• 别名: 2-(3-{[4-(2-fluorobenzyl)-1,4-diazepan-1-yl]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.523648
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.85368145
• LogD (pH = 7.4): 0.8992754
• Log P: 2.2022665
• 摩尔折射率: 104.7152 cm^3
• 极化性: 40.349174 Å^3
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.39
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 7