2-(3-fluoro-4-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetic acid

• ChemBase编号: 536810
• 分子式: C20H22F2N2O3
• 平均质量: 376.3970864
• 单一同位素质量: 376.15984901
• SMILES: c1(C(N2CCN(c3ccc(cc3)F)CCC2)C(=O)O)cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)C(N1CCCN(CC1)c1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C20H22F2N2O3/c1-27-18-8-3-14(13-17(18)22)19(20(25)26)24-10-2-9-23(11-12-24)16-6-4-15(21)5-7-16/h3-8,13,19H,2,9-12H2,1H3,(H,25,26)
• InChIKey: OOOQWTXNDLIGSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.1011086
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.80424607
• LogD (pH = 7.4): 0.7804568
• Log P: 0.80430853
• 摩尔折射率: 98.7406 cm^3
• 极化性: 37.162647 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 3.54
• LOG S: -7.04
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5