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

• ChemBase编号: 633048
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: n12c(nc(c2)c2ccc(cc2)F)ccc(c1)C(=O)NCC1CNCCOC1
• Canonical SMILES: Fc1ccc(cc1)c1cn2c(n1)ccc(c2)C(=O)NCC1CNCCOC1
• InChI: InChI=1S/C20H21FN4O2/c21-17-4-1-15(2-5-17)18-12-25-11-16(3-6-19(25)24-18)20(26)23-10-14-9-22-7-8-27-13-14/h1-6,11-12,14,22H,7-10,13H2,(H,23,26)
• InChIKey: KBMNSJDPLRYEER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.238524
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8948808
• LogD (pH = 7.4): -0.67050713
• Log P: 1.4805254
• 摩尔折射率: 101.2484 cm^3
• 极化性: 39.25915 Å^3
• 极化表面积: 67.66 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: 2
• Log P: 1.13
• LOG S: -2.85
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 4