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

• ChemBase编号: 575254
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(nc[nH]n1)c1c(C(=O)NCC2Cc3c(OC2)c(OC)ccc3)cccc1
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1ccccc1c1nc[nH]n1
• InChI: InChI=1S/C20H20N4O3/c1-26-17-8-4-5-14-9-13(11-27-18(14)17)10-21-20(25)16-7-3-2-6-15(16)19-22-12-23-24-19/h2-8,12-13H,9-11H2,1H3,(H,21,25)(H,22,23,24)
• InChIKey: GPQTUJWTHLFGAX-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-3-yl)benzamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(1H-1,2,4-triazol-3-yl)benzamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-(1H-1,2,4-triazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 8.829906
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5423377
• LogD (pH = 7.4): 2.5270278
• Log P: 2.542576
• 摩尔折射率: 113.2409 cm^3
• 极化性: 38.794453 Å^3
• 极化表面积: 89.13 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: 2
• Log P: 1.97
• LOG S: -3.54
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 5