6-hydroxy-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-carboxamide

• ChemBase编号: 496771
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)C1(Oc2c(c(c(c(c2C)C)O)C)CC1)C
• Canonical SMILES: Cc1c2OC(C)(CCc2c(c(c1C)O)C)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C21H27N3O3/c1-12-13(2)19-15(14(3)18(12)25)8-9-21(4,27-19)20(26)23-17-11-22-16-7-5-6-10-24(16)17/h11,25H,5-10H2,1-4H3,(H,23,26)
• InChIKey: KFCTYXMAHCMFQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-carboxamide
• IUPAC传统名: 6-hydroxy-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-2-carboxamide
• 别名: 6-hydroxy-2,5,7,8-tetramethyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)chromane-2-carboxamide

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 3.4178052
• LogD (pH = 7.4): 4.0540347
• Log P: 4.0828714
• 摩尔折射率: 105.3986 cm^3
• 极化性: 39.478382 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 10.648895
• 质子受体: 4

Provided by Chembridge

• 质子供体: 2
• Log P: 3.42
• LOG S: -4.23
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4