3-[2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1H-imidazol-1-yl]pyridine

• ChemBase编号: 684842
• 分子式: C17H15N3O
• 平均质量: 277.3205
• 单一同位素质量: 277.12151212
• SMILES: c1(n(ccn1)c1cnccc1)c1cc2c(OC(C2)C)cc1
• Canonical SMILES: CC1Oc2c(C1)cc(cc2)c1nccn1c1cccnc1
• InChI: InChI=1S/C17H15N3O/c1-12-9-14-10-13(4-5-16(14)21-12)17-19-7-8-20(17)15-3-2-6-18-11-15/h2-8,10-12H,9H2,1H3
• InChIKey: FHUGDWRFMXCYPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1H-imidazol-1-yl]pyridine
• IUPAC传统名: 3-[2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)imidazol-1-yl]pyridine
• 别名: 3-[2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1H-imidazol-1-yl]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2311032
• LogD (pH = 7.4): 2.8278244
• Log P: 2.8423004
• 摩尔折射率: 101.1427 cm^3
• 极化性: 32.204823 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.6
• LOG S: -4.3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 2