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

• ChemBase编号: 581269
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n12c(nnc1CCCNC(=O)C1Cc3c(OC1)ccc(c3)OC)cccc2
• Canonical SMILES: COc1ccc2c(c1)CC(CO2)C(=O)NCCCc1nnc2n1cccc2
• InChI: InChI=1S/C20H22N4O3/c1-26-16-7-8-17-14(12-16)11-15(13-27-17)20(25)21-9-4-6-19-23-22-18-5-2-3-10-24(18)19/h2-3,5,7-8,10,12,15H,4,6,9,11,13H2,1H3,(H,21,25)
• InChIKey: JDHAODKBANAEEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.152581
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0866908
• LogD (pH = 7.4): 1.0869086
• Log P: 1.0869113
• 摩尔折射率: 103.1884 cm^3
• 极化性: 38.574837 Å^3
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.7
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 6