1-(methoxymethyl)-N-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)cyclobutane-1-carboxamide

• ChemBase编号: 488628
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: c12n(cc(n1)CNC(=O)C1(COC)CCC1)ccc(c2)C
• Canonical SMILES: COCC1(CCC1)C(=O)NCc1cn2c(n1)cc(cc2)C
• InChI: InChI=1S/C16H21N3O2/c1-12-4-7-19-10-13(18-14(19)8-12)9-17-15(20)16(11-21-2)5-3-6-16/h4,7-8,10H,3,5-6,9,11H2,1-2H3,(H,17,20)
• InChIKey: AXRBUJZWRLXIQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)cyclobutane-1-carboxamide
• IUPAC传统名: 1-(methoxymethyl)-N-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)cyclobutane-1-carboxamide
• 别名: 1-(methoxymethyl)-N-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.055723
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.88677335
• LogD (pH = 7.4): 1.4267356
• Log P: 1.4417922
• 摩尔折射率: 81.3997 cm^3
• 极化性: 30.955671 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.66
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5