3-{imidazo[1,2-a]pyridin-2-yl}-N-methyl-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}propanamide

• ChemBase编号: 395672
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: n12c(nc(c1)CCC(=O)N(Cc1cc(no1)c1ncccc1)C)cccc2
• Canonical SMILES: CN(C(=O)CCc1nc2n(c1)cccc2)Cc1onc(c1)c1ccccn1
• InChI: InChI=1S/C20H19N5O2/c1-24(14-16-12-18(23-27-16)17-6-2-4-10-21-17)20(26)9-8-15-13-25-11-5-3-7-19(25)22-15/h2-7,10-13H,8-9,14H2,1H3
• InChIKey: NJZFWGSLJIEANY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{imidazo[1,2-a]pyridin-2-yl}-N-methyl-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}propanamide
• IUPAC传统名: 3-{imidazo[1,2-a]pyridin-2-yl}-N-methyl-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}propanamide
• 别名: 3-imidazo[1,2-a]pyridin-2-yl-N-methyl-N-[(3-pyridin-2-ylisoxazol-5-yl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8270795
• LogD (pH = 7.4): 1.539093
• Log P: 1.5664651
• 摩尔折射率: 101.2042 cm^3
• 极化性: 39.33738 Å^3
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.57
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 6