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

• ChemBase编号: 722726
• 分子式: C25H32N4O4S
• 平均质量: 484.61098
• 单一同位素质量: 484.21442652
• SMILES: n1(c(nnc1CCNC(=O)c1oc(cc1)COC)SCC1CCCCC1)c1ccc(cc1)OC
• Canonical SMILES: COCc1ccc(o1)C(=O)NCCc1nnc(n1c1ccc(cc1)OC)SCC1CCCCC1
• InChI: InChI=1S/C25H32N4O4S/c1-31-16-21-12-13-22(33-21)24(30)26-15-14-23-27-28-25(34-17-18-6-4-3-5-7-18)29(23)19-8-10-20(32-2)11-9-19/h8-13,18H,3-7,14-17H2,1-2H3,(H,26,30)
• InChIKey: JPCRTUCZOKGELD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.871853
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9062254
• LogD (pH = 7.4): 3.9062526
• Log P: 3.906253
• 摩尔折射率: 145.1618 cm^3
• 极化性: 51.64566 Å^3
• 极化表面积: 91.41 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: 7
• 质子供体: 1
• Log P: 3.38
• LOG S: -7.24
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 9