3-{imidazo[1,2-a]pyridin-2-yl}-N-(2-methoxyethyl)-N-[(3-methylthiophen-2-yl)methyl]propanamide

• ChemBase编号: 706876
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: n12c(nc(c1)CCC(=O)N(Cc1c(ccs1)C)CCOC)cccc2
• Canonical SMILES: COCCN(C(=O)CCc1nc2n(c1)cccc2)Cc1sccc1C
• InChI: InChI=1S/C19H23N3O2S/c1-15-8-12-25-17(15)14-22(10-11-24-2)19(23)7-6-16-13-21-9-4-3-5-18(21)20-16/h3-5,8-9,12-13H,6-7,10-11,14H2,1-2H3
• InChIKey: JXVCLAWAMPRVAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{imidazo[1,2-a]pyridin-2-yl}-N-(2-methoxyethyl)-N-[(3-methylthiophen-2-yl)methyl]propanamide
• IUPAC传统名: 3-{imidazo[1,2-a]pyridin-2-yl}-N-(2-methoxyethyl)-N-[(3-methylthiophen-2-yl)methyl]propanamide
• 别名: 3-imidazo[1,2-a]pyridin-2-yl-N-(2-methoxyethyl)-N-[(3-methyl-2-thienyl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7206153
• LogD (pH = 7.4): 2.4326203
• Log P: 2.4599922
• 摩尔折射率: 100.624 cm^3
• 极化性: 38.084087 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.59
• LOG S: -4.02
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8