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

• ChemBase编号: 743707
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)C1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C18H21N3O3/c1-23-14-6-4-5-12-9-13(11-24-17(12)14)18(22)20-16-10-19-15-7-2-3-8-21(15)16/h4-6,10,13H,2-3,7-9,11H2,1H3,(H,20,22)
• InChIKey: UVCWHYQESSITTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.671628
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.26546
• LogD (pH = 7.4): 1.9141073
• Log P: 1.9444478
• 摩尔折射率: 90.3 cm^3
• 极化性: 34.26475 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.36
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 3