{[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}(1,4-dioxan-2-ylmethyl)amine

• ChemBase编号: 586505
• 分子式: C21H29ClN4O3
• 平均质量: 420.93296
• 单一同位素质量: 420.19281849
• SMILES: c1(nc2n(c1CNCC1OCCOC1)cc(cc2)Cl)C(=O)N1CCCCCCC1
• Canonical SMILES: Clc1ccc2n(c1)c(CNCC1COCCO1)c(n2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C21H29ClN4O3/c22-16-6-7-19-24-20(21(27)25-8-4-2-1-3-5-9-25)18(26(19)14-16)13-23-12-17-15-28-10-11-29-17/h6-7,14,17,23H,1-5,8-13,15H2
• InChIKey: HEJDAJVJNLMUEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}(1,4-dioxan-2-ylmethyl)amine
• IUPAC传统名: {[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}(1,4-dioxan-2-ylmethyl)amine
• 别名: 1-[2-(1-azocanylcarbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]-N-(1,4-dioxan-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.41826907
• LogD (pH = 7.4): 1.316538
• Log P: 2.0595813
• 摩尔折射率: 113.4987 cm^3
• 极化性: 43.435028 Å^3
• 极化表面积: 68.1 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: 6
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.26
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 5