(2H-1,3-benzodioxol-5-ylmethyl)({[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine

• ChemBase编号: 442905
• 分子式: C21H22N4O4
• 平均质量: 394.42378
• 单一同位素质量: 394.1641052
• SMILES: c1(nc2n(c1CNCc1cc3c(OCO3)cc1)cccc2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCc1ccc3c(c1)OCO3)cccc2)N1CCOCC1
• InChI: InChI=1S/C21H22N4O4/c26-21(24-7-9-27-10-8-24)20-16(25-6-2-1-3-19(25)23-20)13-22-12-15-4-5-17-18(11-15)29-14-28-17/h1-6,11,22H,7-10,12-14H2
• InChIKey: AKSHOQRSKANUHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2H-1,3-benzodioxol-5-ylmethyl)({[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC传统名: (2H-1,3-benzodioxol-5-ylmethyl)({[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• 别名: (1,3-benzodioxol-5-ylmethyl){[2-(4-morpholinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.241217
• LogD (pH = 7.4): 0.47630188
• Log P: 1.0509483
• 摩尔折射率: 107.0157 cm^3
• 极化性: 40.74646 Å^3
• 极化表面积: 77.33 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: 7
• 质子供体: 1
• Log P: 0.27
• LOG S: -2.48
• 极化表面积: 77.33 Å^2
• 可自由旋转的化学键: 5