N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-methyloxane-2-carboxamide

• ChemBase编号: 453093
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)C1(OCCCC1)C
• Canonical SMILES: O=C(C1(C)CCCCO1)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C14H21N3O2/c1-14(7-3-5-9-19-14)13(18)16-12-10-15-11-6-2-4-8-17(11)12/h10H,2-9H2,1H3,(H,16,18)
• InChIKey: STYXVPNCIMTQMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-methyloxane-2-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-methyloxane-2-carboxamide
• 别名: 2-methyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)tetrahydro-2H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.982975
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8557713
• LogD (pH = 7.4): 1.4924351
• Log P: 1.5210564
• 摩尔折射率: 73.0168 cm^3
• 极化性: 27.69642 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.03
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 2