3-fluoro-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 688743
• 分子式: C19H21FN4O3
• 平均质量: 372.3934432
• 单一同位素质量: 372.15976877
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)NCC(c1oc(cc1)C)N1CCOCC1
• Canonical SMILES: Cc1ccc(o1)C(N1CCOCC1)CNC(=O)c1nc2n(c1F)cccc2
• InChI: InChI=1S/C19H21FN4O3/c1-13-5-6-15(27-13)14(23-8-10-26-11-9-23)12-21-19(25)17-18(20)24-7-3-2-4-16(24)22-17/h2-7,14H,8-12H2,1H3,(H,21,25)
• InChIKey: IQONBLKFTKNRDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-fluoro-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-fluoro-N-[2-(5-methyl-2-furyl)-2-(4-morpholinyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.564692
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8335605
• LogD (pH = 7.4): 1.0908474
• Log P: 1.0953745
• 摩尔折射率: 98.6274 cm^3
• 极化性: 36.6335 Å^3
• 极化表面积: 72.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.38
• 极化表面积: 72.01 Å^2
• 可自由旋转的化学键: 5