N-[(4-fluorophenyl)methyl]-7-methyl-N-(oxolan-2-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 585595
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: c1(nc2n(c1)ccc(c2)C)C(=O)N(Cc1ccc(F)cc1)CC1OCCC1
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)c1cn2c(n1)cc(cc2)C)CC1CCCO1
• InChI: InChI=1S/C21H22FN3O2/c1-15-8-9-24-14-19(23-20(24)11-15)21(26)25(13-18-3-2-10-27-18)12-16-4-6-17(22)7-5-16/h4-9,11,14,18H,2-3,10,12-13H2,1H3
• InChIKey: UJWMLAGDOXZGRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-7-methyl-N-(oxolan-2-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-7-methyl-N-(oxolan-2-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-(4-fluorobenzyl)-7-methyl-N-(tetrahydrofuran-2-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2377899
• LogD (pH = 7.4): 3.242517
• Log P: 3.2425776
• 摩尔折射率: 102.5611 cm^3
• 极化性: 38.167294 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 3.58
• LOG S: -4.93
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5