2-methoxy-4-{1-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-imidazol-2-yl}phenol

• ChemBase编号: 730013
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(n(c2cc(CN3CCCC3)ccc2)ccn1)c1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(ccc1O)c1nccn1c1cccc(c1)CN1CCCC1
• InChI: InChI=1S/C21H23N3O2/c1-26-20-14-17(7-8-19(20)25)21-22-9-12-24(21)18-6-4-5-16(13-18)15-23-10-2-3-11-23/h4-9,12-14,25H,2-3,10-11,15H2,1H3
• InChIKey: OHEZPINETFFLFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-{1-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-imidazol-2-yl}phenol
• IUPAC传统名: 2-methoxy-4-{1-[3-(pyrrolidin-1-ylmethyl)phenyl]imidazol-2-yl}phenol
• 别名: 2-methoxy-4-{1-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-imidazol-2-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.8693285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.11868459
• LogD (pH = 7.4): 1.5318176
• Log P: 2.9950368
• 摩尔折射率: 123.6358 cm^3
• 极化性: 40.836002 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.98
• LOG S: -4.14
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5