2-[2-(1-{[4-(hydroxymethyl)oxan-4-yl]methyl}-1H-imidazol-2-yl)phenoxy]acetic acid

• ChemBase编号: 706425
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: c1(n(CC2(CO)CCOCC2)ccn1)c1c(OCC(=O)O)cccc1
• Canonical SMILES: OCC1(CCOCC1)Cn1ccnc1c1ccccc1OCC(=O)O
• InChI: InChI=1S/C18H22N2O5/c21-13-18(5-9-24-10-6-18)12-20-8-7-19-17(20)14-3-1-2-4-15(14)25-11-16(22)23/h1-4,7-8,21H,5-6,9-13H2,(H,22,23)
• InChIKey: WUOKSJHCFACDRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1-{[4-(hydroxymethyl)oxan-4-yl]methyl}-1H-imidazol-2-yl)phenoxy]acetic acid
• IUPAC传统名: 2-(1-{[4-(hydroxymethyl)oxan-4-yl]methyl}imidazol-2-yl)phenoxyacetic acid
• 别名: [2-(1-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-1H-imidazol-2-yl)phenoxy]acetic acid

理论计算性质

JChem

• Acid pKa: 3.5594506
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.47383106
• LogD (pH = 7.4): -1.8012289
• Log P: -0.36679146
• 摩尔折射率: 101.0252 cm^3
• 极化性: 35.708035 Å^3
• 极化表面积: 93.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.05
• LOG S: -1.37
• 极化表面积: 93.81 Å^2
• 可自由旋转的化学键: 7