2-[4-fluoro-3-(hydroxymethyl)phenyl]-2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]acetic acid

• ChemBase编号: 784570
• 分子式: C21H25FN2O3
• 平均质量: 372.4332032
• 单一同位素质量: 372.18492089
• SMILES: c1(C(N2CCN(c3c(C)cccc3)CCC2)C(=O)O)cc(c(cc1)F)CO
• Canonical SMILES: OCc1cc(ccc1F)C(N1CCCN(CC1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C21H25FN2O3/c1-15-5-2-3-6-19(15)23-9-4-10-24(12-11-23)20(21(26)27)16-7-8-18(22)17(13-16)14-25/h2-3,5-8,13,20,25H,4,9-12,14H2,1H3,(H,26,27)
• InChIKey: SKKKJFCTLOIBAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-fluoro-3-(hydroxymethyl)phenyl]-2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]acetic acid
• IUPAC传统名: [4-fluoro-3-(hydroxymethyl)phenyl][4-(2-methylphenyl)-1,4-diazepan-1-yl]acetic acid
• 别名: [4-fluoro-3-(hydroxymethyl)phenyl][4-(2-methylphenyl)-1,4-diazepan-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.7254299
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5663224
• LogD (pH = 7.4): 0.5534071
• Log P: 0.56630427
• 摩尔折射率: 103.9181 cm^3
• 极化性: 39.144077 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.87
• LOG S: -6.44
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5