N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(1H-1,2,4-triazol-1-yl)benzamide

• ChemBase编号: 492998
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(c(n2ncnc2)cccc1)C(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1ccccc1n1ncnc1
• InChI: InChI=1S/C20H20N4O3/c1-26-18-8-4-5-15-9-14(11-27-19(15)18)10-22-20(25)16-6-2-3-7-17(16)24-13-21-12-23-24/h2-8,12-14H,9-11H2,1H3,(H,22,25)
• InChIKey: UBQXYQOSPPUYJR-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]-2-(1H-1,2,4-triazol-1-yl)benzamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(1,2,4-triazol-1-yl)benzamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-(1H-1,2,4-triazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.034011
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.077553
• LogD (pH = 7.4): 2.0776482
• Log P: 2.0776496
• 摩尔折射率: 102.5041 cm^3
• 极化性: 38.78813 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.68
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 5