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

• ChemBase编号: 356996
• 分子式: C20H23FN2O3
• 平均质量: 358.4066232
• 单一同位素质量: 358.16927083
• SMILES: N1(c2ccc(cc2)F)CCN(Cc2c(OCC(=O)O)cccc2)CCC1
• Canonical SMILES: OC(=O)COc1ccccc1CN1CCCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C20H23FN2O3/c21-17-6-8-18(9-7-17)23-11-3-10-22(12-13-23)14-16-4-1-2-5-19(16)26-15-20(24)25/h1-2,4-9H,3,10-15H2,(H,24,25)
• InChIKey: BQYHQNZTZWLLIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5631196
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.44350687
• LogD (pH = 7.4): 0.41727272
• Log P: 0.44546628
• 摩尔折射率: 98.7789 cm^3
• 极化性: 37.445797 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -6.27
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6