N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 587454
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: n1(cnnc1)c1ccc(C(=O)NCC2Cc3c(OC2)cccc3)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnc1)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C19H18N4O2/c24-19(15-5-7-17(8-6-15)23-12-21-22-13-23)20-10-14-9-16-3-1-2-4-18(16)25-11-14/h1-8,12-14H,9-11H2,(H,20,24)
• InChIKey: CYUXXZKOQNMACT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-4-(1,2,4-triazol-4-yl)benzamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.437565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6385984
• LogD (pH = 7.4): 1.638733
• Log P: 1.6387347
• 摩尔折射率: 106.6697 cm^3
• 极化性: 36.270275 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.61
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4