4-(2,5-dimethoxybenzoyl)-N-(2-{5-[(2-methoxyethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)benzamide

• ChemBase编号: 848450
• 分子式: C24H28N4O5S
• 平均质量: 484.56792
• 单一同位素质量: 484.17804102
• SMILES: n1(c(nnc1CCNC(=O)c1ccc(C(=O)c2c(ccc(c2)OC)OC)cc1)SCCOC)C
• Canonical SMILES: COCCSc1nnc(n1C)CCNC(=O)c1ccc(cc1)C(=O)c1cc(OC)ccc1OC
• InChI: InChI=1S/C24H28N4O5S/c1-28-21(26-27-24(28)34-14-13-31-2)11-12-25-23(30)17-7-5-16(6-8-17)22(29)19-15-18(32-3)9-10-20(19)33-4/h5-10,15H,11-14H2,1-4H3,(H,25,30)
• InChIKey: BXJWRDIDWLQFEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,5-dimethoxybenzoyl)-N-(2-{5-[(2-methoxyethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)benzamide
• IUPAC传统名: 4-(2,5-dimethoxybenzoyl)-N-(2-{5-[(2-methoxyethyl)sulfanyl]-4-methyl-1,2,4-triazol-3-yl}ethyl)benzamide
• 别名: 4-(2,5-dimethoxybenzoyl)-N-(2-{5-[(2-methoxyethyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.377885
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.3767295
• LogD (pH = 7.4): 2.3767848
• Log P: 2.3767855
• 摩尔折射率: 133.7206 cm^3
• 极化性: 50.141476 Å^3
• 极化表面积: 104.57 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.97
• LOG S: -5.74
• 极化表面积: 104.57 Å^2
• 可自由旋转的化学键: 9