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

• ChemBase编号: 822380
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: n1(c(nnc1CCNC(=O)CCc1c(OC)cccc1)SCCOC)C
• Canonical SMILES: COCCSc1nnc(n1C)CCNC(=O)CCc1ccccc1OC
• InChI: InChI=1S/C18H26N4O3S/c1-22-16(20-21-18(22)26-13-12-24-2)10-11-19-17(23)9-8-14-6-4-5-7-15(14)25-3/h4-7H,8-13H2,1-3H3,(H,19,23)
• InChIKey: APYVBXJRNLEFIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.237353
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.499782
• LogD (pH = 7.4): 1.4998372
• Log P: 1.4998379
• 摩尔折射率: 105.3343 cm^3
• 极化性: 39.86004 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.43
• LOG S: -4.68
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 9