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

• ChemBase编号: 364953
• 分子式: C22H31ClN4O3
• 平均质量: 434.95954
• 单一同位素质量: 434.20846855
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN(CC1OCCOC1)C)C(=O)N1CCCCCCC1
• Canonical SMILES: CN(Cc1c(nc2n1cc(Cl)cc2)C(=O)N1CCCCCCC1)CC1COCCO1
• InChI: InChI=1S/C22H31ClN4O3/c1-25(14-18-16-29-11-12-30-18)15-19-21(24-20-8-7-17(23)13-27(19)20)22(28)26-9-5-3-2-4-6-10-26/h7-8,13,18H,2-6,9-12,14-16H2,1H3
• InChIKey: UNBOCGXGELHYPP-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)methylamine
• IUPAC传统名: {[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}(1,4-dioxan-2-ylmethyl)methylamine
• 别名: 1-[2-(1-azocanylcarbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]-N-(1,4-dioxan-2-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7168684
• LogD (pH = 7.4): 2.2205958
• Log P: 2.4426293
• 摩尔折射率: 118.7934 cm^3
• 极化性: 45.269596 Å^3

Provided by Chembridge

• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 2.64
• LOG S: -1.63