N-[(5-chloro-2-methoxyphenyl)methyl]-3-fluoro-N,6-dimethylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 575586
• 分子式: C18H17ClFN3O2
• 平均质量: 361.7978832
• 单一同位素质量: 361.0993327
• SMILES: c1(c(n2c(n1)ccc(c2)C)F)C(=O)N(Cc1c(ccc(c1)Cl)OC)C
• Canonical SMILES: COc1ccc(cc1CN(C(=O)c1nc2n(c1F)cc(cc2)C)C)Cl
• InChI: InChI=1S/C18H17ClFN3O2/c1-11-4-7-15-21-16(17(20)23(15)9-11)18(24)22(2)10-12-8-13(19)5-6-14(12)25-3/h4-9H,10H2,1-3H3
• InChIKey: DNGSOBCTJZMFAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-methoxyphenyl)methyl]-3-fluoro-N,6-dimethylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-[(5-chloro-2-methoxyphenyl)methyl]-3-fluoro-N,6-dimethylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-(5-chloro-2-methoxybenzyl)-3-fluoro-N,6-dimethylimidazo[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): 3.1589804
• LogD (pH = 7.4): 3.1591244
• Log P: 3.1591263
• 摩尔折射率: 95.5289 cm^3
• 极化性: 35.272568 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.14
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4