2-[2-fluoro-6-(propan-2-yloxy)phenyl]-2-(4-methyl-1,4-diazepan-1-yl)acetic acid

• ChemBase编号: 489196
• 分子式: C17H25FN2O3
• 平均质量: 324.3904032
• 单一同位素质量: 324.18492089
• SMILES: c1(c(OC(C)C)cccc1F)C(N1CCN(CCC1)C)C(=O)O
• Canonical SMILES: CN1CCCN(CC1)C(c1c(F)cccc1OC(C)C)C(=O)O
• InChI: InChI=1S/C17H25FN2O3/c1-12(2)23-14-7-4-6-13(18)15(14)16(17(21)22)20-9-5-8-19(3)10-11-20/h4,6-7,12,16H,5,8-11H2,1-3H3,(H,21,22)
• InChIKey: MBYADTFKMJDILZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-fluoro-6-(propan-2-yloxy)phenyl]-2-(4-methyl-1,4-diazepan-1-yl)acetic acid
• IUPAC传统名: (2-fluoro-6-isopropoxyphenyl)(4-methyl-1,4-diazepan-1-yl)acetic acid
• 别名: (2-fluoro-6-isopropoxyphenyl)(4-methyl-1,4-diazepan-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.3093512
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.50546485
• LogD (pH = 7.4): -0.47386885
• Log P: -0.46369144
• 摩尔折射率: 87.1931 cm^3
• 极化性: 33.772743 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: 5
• 质子供体: 1
• Log P: 2.59
• LOG S: -5.85
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5