{[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)amine

• ChemBase编号: 644819
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: c1(nc2n(c1CNCC1c3c(CCO1)cccc3)ccc(c2)C)C(=O)N1CCCCCC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2CNCC1OCCc2c1cccc2)C(=O)N1CCCCCC1
• InChI: InChI=1S/C26H32N4O2/c1-19-10-14-30-22(17-27-18-23-21-9-5-4-8-20(21)11-15-32-23)25(28-24(30)16-19)26(31)29-12-6-2-3-7-13-29/h4-5,8-10,14,16,23,27H,2-3,6-7,11-13,15,17-18H2,1H3
• InChIKey: OZNRBUQKSDONLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)amine
• IUPAC传统名: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)amine
• 别名: 1-[2-(1-azepanylcarbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.934902
• LogD (pH = 7.4): 2.6662788
• Log P: 3.5072515
• 摩尔折射率: 127.9818 cm^3
• 极化性: 48.41721 Å^3
• 极化表面积: 58.87 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: 5
• 质子供体: 1
• Log P: 3.34
• LOG S: -5.29
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5