[(3-methoxyphenyl)methyl]({[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine

• ChemBase编号: 692875
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(nc2n(c1CNCc1cc(OC)ccc1)cccc2)C(=O)N1CCOCC1
• Canonical SMILES: COc1cccc(c1)CNCc1c(nc2n1cccc2)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H24N4O3/c1-27-17-6-4-5-16(13-17)14-22-15-18-20(21(26)24-9-11-28-12-10-24)23-19-7-2-3-8-25(18)19/h2-8,13,22H,9-12,14-15H2,1H3
• InChIKey: NPIFLUVAPKCWPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-methoxyphenyl)methyl]({[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC传统名: [(3-methoxyphenyl)methyl]({[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• 别名: (3-methoxybenzyl){[2-(4-morpholinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1085244
• LogD (pH = 7.4): 0.62073076
• Log P: 1.2700435
• 摩尔折射率: 107.712 cm^3
• 极化性: 40.776676 Å^3
• 极化表面积: 68.1 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: 6
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.85
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 5