2-[butyl(4-hydroxybutyl)amino]-2-(5-fluoro-2-methoxyphenyl)acetic acid

• ChemBase编号: 377537
• 分子式: C17H26FNO4
• 平均质量: 327.3910432
• 单一同位素质量: 327.18458654
• SMILES: c1(C(C(=O)O)N(CCCC)CCCCO)c(ccc(c1)F)OC
• Canonical SMILES: OCCCCN(C(c1cc(F)ccc1OC)C(=O)O)CCCC
• InChI: InChI=1S/C17H26FNO4/c1-3-4-9-19(10-5-6-11-20)16(17(21)22)14-12-13(18)7-8-15(14)23-2/h7-8,12,16,20H,3-6,9-11H2,1-2H3,(H,21,22)
• InChIKey: RCKYDWYFJXNZTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[butyl(4-hydroxybutyl)amino]-2-(5-fluoro-2-methoxyphenyl)acetic acid
• IUPAC传统名: [butyl(4-hydroxybutyl)amino](5-fluoro-2-methoxyphenyl)acetic acid
• 别名: [butyl(4-hydroxybutyl)amino](5-fluoro-2-methoxyphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.4488592
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.07159599
• LogD (pH = 7.4): 0.066112295
• Log P: 0.071575135
• 摩尔折射率: 86.7861 cm^3
• 极化性: 33.614403 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.82
• LOG S: -4.35
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 11