N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide

• ChemBase编号: 704157
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c12n(c(CC(=O)N(Cc3occc3)C(CO)CC)cn1)cccc2C
• Canonical SMILES: CCC(N(C(=O)Cc1cnc2n1cccc2C)Cc1ccco1)CO
• InChI: InChI=1S/C19H23N3O3/c1-3-15(13-23)22(12-17-7-5-9-25-17)18(24)10-16-11-20-19-14(2)6-4-8-21(16)19/h4-9,11,15,23H,3,10,12-13H2,1-2H3
• InChIKey: SNZFQBBRPAQYMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• 别名: N-(2-furylmethyl)-N-[1-(hydroxymethyl)propyl]-2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.094228
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7105733
• LogD (pH = 7.4): 1.4535489
• Log P: 1.5048449
• 摩尔折射率: 96.0169 cm^3
• 极化性: 36.232983 Å^3
• 极化表面积: 70.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.35
• 极化表面积: 70.98 Å^2
• 可自由旋转的化学键: 7