N-(1,4-dioxan-2-ylmethyl)-2-(4-fluorophenyl)-N-methylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 851470
• 分子式: C20H20FN3O3
• 平均质量: 369.3895032
• 单一同位素质量: 369.14886974
• SMILES: c1(cn2c(nc(c2)c2ccc(cc2)F)cc1)C(=O)N(CC1OCCOC1)C
• Canonical SMILES: Fc1ccc(cc1)c1cn2c(n1)ccc(c2)C(=O)N(CC1COCCO1)C
• InChI: InChI=1S/C20H20FN3O3/c1-23(11-17-13-26-8-9-27-17)20(25)15-4-7-19-22-18(12-24(19)10-15)14-2-5-16(21)6-3-14/h2-7,10,12,17H,8-9,11,13H2,1H3
• InChIKey: YALROOYOSNDXPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-2-(4-fluorophenyl)-N-methylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-2-(4-fluorophenyl)-N-methylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-2-(4-fluorophenyl)-N-methylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8385412
• LogD (pH = 7.4): 2.02459
• Log P: 2.0276105
• 摩尔折射率: 99.577 cm^3
• 极化性: 38.437416 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.81
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 4