3-{1-[1-(2,6-dimethylphenoxy)propan-2-yl]-1H-imidazol-2-yl}pyridine

• ChemBase编号: 817027
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: c1(n(ccn1)C(COc1c(cccc1C)C)C)c1cnccc1
• Canonical SMILES: Cc1cccc(c1OCC(n1ccnc1c1cccnc1)C)C
• InChI: InChI=1S/C19H21N3O/c1-14-6-4-7-15(2)18(14)23-13-16(3)22-11-10-21-19(22)17-8-5-9-20-12-17/h4-12,16H,13H2,1-3H3
• InChIKey: FIJSRZXUOGUAQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(2,6-dimethylphenoxy)propan-2-yl]-1H-imidazol-2-yl}pyridine
• IUPAC传统名: 3-{1-[1-(2,6-dimethylphenoxy)propan-2-yl]imidazol-2-yl}pyridine
• 别名: 3-{1-[2-(2,6-dimethylphenoxy)-1-methylethyl]-1H-imidazol-2-yl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5110488
• LogD (pH = 7.4): 3.9609213
• Log P: 3.973017
• 摩尔折射率: 101.9076 cm^3
• 极化性: 35.782585 Å^3
• 极化表面积: 39.94 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: 3
• 质子供体: 0
• Log P: 3.61
• LOG S: -4.53
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 5