N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-2-{2-methylimidazo[1,2-a]pyridin-3-yl}acetamide

• ChemBase编号: 448769
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: n12c(c(nc1cccc2)C)CC(=O)NCC(COc1cc(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1)OCC(CNC(=O)Cc1c(C)nc2n1cccc2)O
• InChI: InChI=1S/C20H23N3O4/c1-14-18(23-9-4-3-8-19(23)22-14)11-20(25)21-12-15(24)13-27-17-7-5-6-16(10-17)26-2/h3-10,15,24H,11-13H2,1-2H3,(H,21,25)
• InChIKey: XDJWBWPVLGJFIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-2-{2-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• IUPAC传统名: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-2-{2-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• 别名: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-2-(2-methylimidazo[1,2-a]pyridin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.037447
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 8.739981E-4
• LogD (pH = 7.4): 0.69564724
• Log P: 0.72144586
• 摩尔折射率: 101.4098 cm^3
• 极化性: 38.8889 Å^3
• 极化表面积: 85.09 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: 5
• 质子供体: 2
• Log P: 1.55
• LOG S: -3.22
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 8