N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-{2-methylimidazo[1,2-a]pyridin-3-yl}acetamide

• ChemBase编号: 575234
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: n12c(c(nc1cccc2)C)CC(=O)NCc1c(cc2c(c1)CCC2)OC
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C21H23N3O2/c1-14-18(24-9-4-3-8-20(24)23-14)12-21(25)22-13-17-10-15-6-5-7-16(15)11-19(17)26-2/h3-4,8-11H,5-7,12-13H2,1-2H3,(H,22,25)
• InChIKey: AWKDHJKZRFGPKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-{2-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• IUPAC传统名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-{2-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• 别名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-(2-methylimidazo[1,2-a]pyridin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.35386
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7193192
• LogD (pH = 7.4): 2.4140913
• Log P: 2.43989
• 摩尔折射率: 102.3889 cm^3
• 极化性: 38.528515 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5