{[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}(methyl)(2-phenoxyethyl)amine

• ChemBase编号: 653934
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: c1(c(n2c(n1)cc(cc2)C)CN(CCOc1ccccc1)C)C(=O)N1CCCCCC1
• Canonical SMILES: CN(Cc1c(nc2n1ccc(c2)C)C(=O)N1CCCCCC1)CCOc1ccccc1
• InChI: InChI=1S/C25H32N4O2/c1-20-12-15-29-22(19-27(2)16-17-31-21-10-6-5-7-11-21)24(26-23(29)18-20)25(30)28-13-8-3-4-9-14-28/h5-7,10-12,15,18H,3-4,8-9,13-14,16-17,19H2,1-2H3
• InChIKey: XRGSUYNCBROVCT-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}(methyl)(2-phenoxyethyl)amine
• IUPAC传统名: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}(methyl)(2-phenoxyethyl)amine
• 别名: N-{[2-(1-azepanylcarbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}-N-methyl-2-phenoxyethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6748073
• LogD (pH = 7.4): 3.347798
• Log P: 3.757196
• 摩尔折射率: 125.1928 cm^3
• 极化性: 47.375057 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.14
• LOG S: -4.01
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 7