N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)oxolane-2-carboxamide

• ChemBase编号: 854343
• 分子式: C14H17N3O2
• 平均质量: 259.30368
• 单一同位素质量: 259.1320768
• SMILES: c12n(cc(n1)CNC(=O)C1OCCC1)cccc2C
• Canonical SMILES: O=C(C1CCCO1)NCc1cn2c(n1)c(C)ccc2
• InChI: InChI=1S/C14H17N3O2/c1-10-4-2-6-17-9-11(16-13(10)17)8-15-14(18)12-5-3-7-19-12/h2,4,6,9,12H,3,5,7-8H2,1H3,(H,15,18)
• InChIKey: UDNCQKFWMONYLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)oxolane-2-carboxamide
• IUPAC传统名: N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)oxolane-2-carboxamide
• 别名: N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]tetrahydrofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.206068
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.037490677
• LogD (pH = 7.4): 0.7181137
• Log P: 0.74268997
• 摩尔折射率: 72.1123 cm^3
• 极化性: 27.279686 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.07
• LOG S: -2.46
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3