5-(methoxymethyl)-N-{2-[4-(4-methoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]ethyl}furan-2-carboxamide

• ChemBase编号: 480496
• 分子式: C19H22N4O4S
• 平均质量: 402.46738
• 单一同位素质量: 402.1361762
• SMILES: n1(c(nnc1CCNC(=O)c1oc(cc1)COC)SC)c1ccc(cc1)OC
• Canonical SMILES: COCc1ccc(o1)C(=O)NCCc1nnc(n1c1ccc(cc1)OC)SC
• InChI: InChI=1S/C19H22N4O4S/c1-25-12-15-8-9-16(27-15)18(24)20-11-10-17-21-22-19(28-3)23(17)13-4-6-14(26-2)7-5-13/h4-9H,10-12H2,1-3H3,(H,20,24)
• InChIKey: AOURFENAAMVNRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-{2-[4-(4-methoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]ethyl}furan-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-{2-[4-(4-methoxyphenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]ethyl}furan-2-carboxamide
• 别名: 5-(methoxymethyl)-N-{2-[4-(4-methoxyphenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]ethyl}-2-furamide

理论计算性质

Provided by Chembridge

• Log P: 0.73
• LOG S: -5.16
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 1

JChem

• 摩尔折射率: 119.3676 cm^3
• 极化性: 41.34601 Å^3
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 13.871853
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8957192
• LogD (pH = 7.4): 1.8957472
• Log P: 1.8957477