{[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}[1-(4-methoxyphenyl)ethyl]methylamine

• ChemBase编号: 439358
• 分子式: C26H34N4O2
• 平均质量: 434.57376
• 单一同位素质量: 434.26817635
• SMILES: c1(c(n2c(n1)cc(cc2)C)CN(C(c1ccc(cc1)OC)C)C)C(=O)N1CCCCCC1
• Canonical SMILES: COc1ccc(cc1)C(N(Cc1c(nc2n1ccc(c2)C)C(=O)N1CCCCCC1)C)C
• InChI: InChI=1S/C26H34N4O2/c1-19-13-16-30-23(18-28(3)20(2)21-9-11-22(32-4)12-10-21)25(27-24(30)17-19)26(31)29-14-7-5-6-8-15-29/h9-13,16-17,20H,5-8,14-15,18H2,1-4H3
• InChIKey: XTPYMCPVXCARFM-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}[1-(4-methoxyphenyl)ethyl]methylamine
• IUPAC传统名: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}[1-(4-methoxyphenyl)ethyl]methylamine
• 别名: N-{[2-(1-azepanylcarbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}-1-(4-methoxyphenyl)-N-methylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8515458
• LogD (pH = 7.4): 3.574663
• Log P: 4.0965233
• 摩尔折射率: 130.1352 cm^3
• 极化性: 49.21295 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.1
• LOG S: -3.96
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5