N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide

• ChemBase编号: 479391
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c12n(c(cn1)CC(=O)NCc1cc3c(OC(C3)C)cc1)cccc2C
• Canonical SMILES: O=C(Cc1cnc2n1cccc2C)NCc1ccc2c(c1)CC(O2)C
• InChI: InChI=1S/C20H21N3O2/c1-13-4-3-7-23-17(12-22-20(13)23)10-19(24)21-11-15-5-6-18-16(9-15)8-14(2)25-18/h3-7,9,12,14H,8,10-11H2,1-2H3,(H,21,24)
• InChIKey: NWPXPVMTUQSGCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• IUPAC传统名: N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• 别名: N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.276735
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4764116
• LogD (pH = 7.4): 2.219414
• Log P: 2.270719
• 摩尔折射率: 97.6858 cm^3
• 极化性: 36.76253 Å^3
• 极化表面积: 55.63 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: 1
• Log P: 2.85
• LOG S: -4.08
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4