2-(4-acetyl-1,4-diazepan-1-yl)-2-(2-fluoro-5-methoxyphenyl)acetic acid

• ChemBase编号: 647433
• 分子式: C16H21FN2O4
• 平均质量: 324.3473432
• 单一同位素质量: 324.14853538
• SMILES: c1(C(N2CCN(C(=O)C)CCC2)C(=O)O)c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)C(N1CCCN(CC1)C(=O)C)C(=O)O)F
• InChI: InChI=1S/C16H21FN2O4/c1-11(20)18-6-3-7-19(9-8-18)15(16(21)22)13-10-12(23-2)4-5-14(13)17/h4-5,10,15H,3,6-9H2,1-2H3,(H,21,22)
• InChIKey: ORXCQPXZUZQUOA-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-5-methoxyphenyl)acetic acid
• IUPAC传统名: (4-acetyl-1,4-diazepan-1-yl)(2-fluoro-5-methoxyphenyl)acetic acid
• 别名: (4-acetyl-1,4-diazepan-1-yl)(2-fluoro-5-methoxyphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.2708559
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.953901
• LogD (pH = 7.4): -2.1709058
• Log P: -1.9506568
• 摩尔折射率: 82.2969 cm^3
• 极化性: 31.689306 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.55
• LOG S: -4.96
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4