N-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 337729
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: n12c(ncc1CCNC(=O)C1(COC)CCC1)cccc2
• Canonical SMILES: COCC1(CCC1)C(=O)NCCc1cnc2n1cccc2
• InChI: InChI=1S/C16H21N3O2/c1-21-12-16(7-4-8-16)15(20)17-9-6-13-11-18-14-5-2-3-10-19(13)14/h2-3,5,10-11H,4,6-9,12H2,1H3,(H,17,20)
• InChIKey: KENQXFOOAGSHNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-(2-imidazo[1,2-a]pyridin-3-ylethyl)-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.53677
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.11005641
• LogD (pH = 7.4): 0.79109186
• Log P: 0.8268599
• 摩尔折射率: 81.6236 cm^3
• 极化性: 31.03317 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.19
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6