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

• ChemBase编号: 591072
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: n12c(nnc1CCCC2)CNC(=O)C1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C18H22N4O3/c1-24-14-6-4-5-12-9-13(11-25-17(12)14)18(23)19-10-16-21-20-15-7-2-3-8-22(15)16/h4-6,13H,2-3,7-11H2,1H3,(H,19,23)
• InChIKey: JTTKSNNBQYJIAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.961526
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.67439353
• LogD (pH = 7.4): 0.6747703
• Log P: 0.6747762
• 摩尔折射率: 93.6441 cm^3
• 极化性: 35.252266 Å^3
• 极化表面积: 78.27 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: 5
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.35
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 4