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

• ChemBase编号: 407447
• 分子式: C22H25FN4O4S
• 平均质量: 460.5217032
• 单一同位素质量: 460.15805452
• SMILES: n1(c(nnc1CCNC(=O)c1oc(cc1)COC)SCC1OCCC1)c1c(F)cccc1
• Canonical SMILES: COCc1ccc(o1)C(=O)NCCc1nnc(n1c1ccccc1F)SCC1CCCO1
• InChI: InChI=1S/C22H25FN4O4S/c1-29-13-15-8-9-19(31-15)21(28)24-11-10-20-25-26-22(32-14-16-5-4-12-30-16)27(20)18-7-3-2-6-17(18)23/h2-3,6-9,16H,4-5,10-14H2,1H3,(H,24,28)
• InChIKey: BXHBPXOZPLPVGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(2-fluorophenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]ethyl}-5-(methoxymethyl)furan-2-carboxamide
• IUPAC传统名: N-{2-[4-(2-fluorophenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]ethyl}-5-(methoxymethyl)furan-2-carboxamide
• 别名: N-(2-{4-(2-fluorophenyl)-5-[(tetrahydro-2-furanylmethyl)thio]-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): 2.354999
• LogD (pH = 7.4): 2.355024
• Log P: 2.3550246
• 摩尔折射率: 131.5787 cm^3
• 极化性: 45.87302 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

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.1
• LOG S: -6.62
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 9