N-(2H-1,3-benzodioxol-5-ylmethyl)-7-methyl-N-(pentan-3-yl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 786376
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(nc2n(c1)ccc(c2)C)C(=O)N(Cc1cc2c(OCO2)cc1)C(CC)CC
• Canonical SMILES: CCC(N(C(=O)c1cn2c(n1)cc(cc2)C)Cc1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C22H25N3O3/c1-4-17(5-2)25(12-16-6-7-19-20(11-16)28-14-27-19)22(26)18-13-24-9-8-15(3)10-21(24)23-18/h6-11,13,17H,4-5,12,14H2,1-3H3
• InChIKey: OHFAMHOUDSWHGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-7-methyl-N-(pentan-3-yl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-7-methyl-N-(pentan-3-yl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-(1-ethylpropyl)-7-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1181645
• LogD (pH = 7.4): 4.122887
• Log P: 4.1229477
• 摩尔折射率: 108.0723 cm^3
• 极化性: 40.99681 Å^3
• 极化表面积: 56.07 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: 4
• 质子供体: 0
• Log P: 4.16
• LOG S: -5.52
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6