N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-2-methylimidazo[1,2-a]pyridine-3-carboxamide

• ChemBase编号: 539491
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(C(=O)N(Cc2occc2)C(CO)CC)n2c(nc1C)cccc2
• Canonical SMILES: CCC(N(C(=O)c1c(C)nc2n1cccc2)Cc1ccco1)CO
• InChI: InChI=1S/C18H21N3O3/c1-3-14(12-22)21(11-15-7-6-10-24-15)18(23)17-13(2)19-16-8-4-5-9-20(16)17/h4-10,14,22H,3,11-12H2,1-2H3
• InChIKey: UMXBOSJAKGKHQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-2-methylimidazo[1,2-a]pyridine-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-2-methylimidazo[1,2-a]pyridine-3-carboxamide
• 别名: N-(2-furylmethyl)-N-[1-(hydroxymethyl)propyl]-2-methylimidazo[1,2-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.093571
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0775274
• LogD (pH = 7.4): 1.1417408
• Log P: 1.1426283
• 摩尔折射率: 91.5158 cm^3
• 极化性: 34.19463 Å^3
• 极化表面积: 70.98 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: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.32
• 极化表面积: 70.98 Å^2
• 可自由旋转的化学键: 6