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

• ChemBase编号: 344181
• 分子式: C15H21FN2O3
• 平均质量: 296.3372432
• 单一同位素质量: 296.15362076
• SMILES: c1(C(N2CCN(CCC2)C)C(=O)O)c(cc(cc1)F)OC
• Canonical SMILES: COc1cc(F)ccc1C(N1CCCN(CC1)C)C(=O)O
• InChI: InChI=1S/C15H21FN2O3/c1-17-6-3-7-18(9-8-17)14(15(19)20)12-5-4-11(16)10-13(12)21-2/h4-5,10,14H,3,6-9H2,1-2H3,(H,19,20)
• InChIKey: YUCCFOMBPXRVKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.2024355
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3083748
• LogD (pH = 7.4): -1.244299
• Log P: -1.2386863
• 摩尔折射率: 78.0257 cm^3
• 极化性: 30.107264 Å^3
• 极化表面积: 53.01 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: 1.71
• LOG S: -4.89
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4