4-{1-[(3-methoxyphenyl)methyl]-5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl}benzamide

• ChemBase编号: 689181
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n1c(n(nc1c1ccc(C(=O)N)cc1)Cc1cc(OC)ccc1)C1COCC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(nc1C1COCC1)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C21H22N4O3/c1-27-18-4-2-3-14(11-18)12-25-21(17-9-10-28-13-17)23-20(24-25)16-7-5-15(6-8-16)19(22)26/h2-8,11,17H,9-10,12-13H2,1H3,(H2,22,26)
• InChIKey: SJNCZRCMZOUIHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(3-methoxyphenyl)methyl]-5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl}benzamide
• IUPAC传统名: 4-{1-[(3-methoxyphenyl)methyl]-5-(oxolan-3-yl)-1,2,4-triazol-3-yl}benzamide
• 别名: 4-[1-(3-methoxybenzyl)-5-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-3-yl]benzamide

理论计算性质

JChem

• Acid pKa: 13.911936
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5738456
• LogD (pH = 7.4): 2.5738802
• Log P: 2.573881
• 摩尔折射率: 128.1372 cm^3
• 极化性: 40.4833 Å^3
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 6
• 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: -3.88
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 6