2-{[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-imidazol-1-yl]methyl}pyridine

• ChemBase编号: 838347
• 分子式: C19H19N3O
• 平均质量: 305.37366
• 单一同位素质量: 305.15281224
• SMILES: c1(c2cc3c(cc2OC)CCC3)n(ccn1)Cc1ncccc1
• Canonical SMILES: COc1cc2CCCc2cc1c1nccn1Cc1ccccn1
• InChI: InChI=1S/C19H19N3O/c1-23-18-12-15-6-4-5-14(15)11-17(18)19-21-9-10-22(19)13-16-7-2-3-8-20-16/h2-3,7-12H,4-6,13H2,1H3
• InChIKey: JDTZWQNYBIKVRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-imidazol-1-yl]methyl}pyridine
• IUPAC传统名: 2-{[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)imidazol-1-yl]methyl}pyridine
• 别名: 2-{[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-imidazol-1-yl]methyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0158758
• LogD (pH = 7.4): 3.5293746
• Log P: 3.541509
• 摩尔折射率: 100.289 cm^3
• 极化性: 35.039215 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.64
• LOG S: -2.38
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 4