N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide

• ChemBase编号: 654551
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1nnc2n1CCCCC2
• InChI: InChI=1S/C19H24N4O3/c1-25-15-7-5-6-14-10-13(12-26-17(14)15)11-20-19(24)18-22-21-16-8-3-2-4-9-23(16)18/h5-7,13H,2-4,8-12H2,1H3,(H,20,24)
• InChIKey: AZPPGOSHOREHSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.810699
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4397831
• LogD (pH = 7.4): 1.4398525
• Log P: 1.439855
• 摩尔折射率: 99.0512 cm^3
• 极化性: 36.890175 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: 2.25
• LOG S: -3.72
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 4