2-(4-acetyl-1,4-diazepan-1-yl)-2-(2-fluoro-4-methylphenyl)acetic acid

• ChemBase编号: 427092
• 分子式: C16H21FN2O3
• 平均质量: 308.3479432
• 单一同位素质量: 308.15362076
• SMILES: c1(C(N2CCN(C(=O)C)CCC2)C(=O)O)c(cc(cc1)C)F
• Canonical SMILES: Cc1ccc(c(c1)F)C(N1CCCN(CC1)C(=O)C)C(=O)O
• InChI: InChI=1S/C16H21FN2O3/c1-11-4-5-13(14(17)10-11)15(16(21)22)19-7-3-6-18(8-9-19)12(2)20/h4-5,10,15H,3,6-9H2,1-2H3,(H,21,22)
• InChIKey: ZMHWMJWGNMUMCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetyl-1,4-diazepan-1-yl)-2-(2-fluoro-4-methylphenyl)acetic acid
• IUPAC传统名: (4-acetyl-1,4-diazepan-1-yl)(2-fluoro-4-methylphenyl)acetic acid
• 别名: (4-acetyl-1,4-diazepan-1-yl)(2-fluoro-4-methylphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.497204
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2946875
• LogD (pH = 7.4): -1.4067608
• Log P: -1.2935909
• 摩尔折射率: 80.8749 cm^3
• 极化性: 30.895422 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -5.24
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3