6-methoxy-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 613834
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: n12c(nc(c1)CNC(=O)C1Cc3c(OC1)ccc(c3)OC)ccc(c2)C
• Canonical SMILES: COc1ccc2c(c1)CC(CO2)C(=O)NCc1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C20H21N3O3/c1-13-3-6-19-22-16(11-23(19)10-13)9-21-20(24)15-7-14-8-17(25-2)4-5-18(14)26-12-15/h3-6,8,10-11,15H,7,9,12H2,1-2H3,(H,21,24)
• InChIKey: QLBSFDGEYJFKLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 6-methoxy-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 6-methoxy-N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.806113
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3052617
• LogD (pH = 7.4): 2.0161483
• Log P: 2.0434158
• 摩尔折射率: 98.7098 cm^3
• 极化性: 37.522655 Å^3
• 极化表面积: 64.86 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: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.71
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 4