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

• ChemBase编号: 858922
• 分子式: C17H24N4O4S
• 平均质量: 380.46186
• 单一同位素质量: 380.15182627
• SMILES: n1(c(nnc1CCNC(=O)c1oc(cc1)COC)SCC1OCCC1)C
• Canonical SMILES: COCc1ccc(o1)C(=O)NCCc1nnc(n1C)SCC1CCCO1
• InChI: InChI=1S/C17H24N4O4S/c1-21-15(19-20-17(21)26-11-13-4-3-9-24-13)7-8-18-16(22)14-6-5-12(25-14)10-23-2/h5-6,13H,3-4,7-11H2,1-2H3,(H,18,22)
• InChIKey: WLSPEKPSVKQZOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.871856
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5543084
• LogD (pH = 7.4): 0.5543633
• Log P: 0.55436414
• 摩尔折射率: 101.2654 cm^3
• 极化性: 37.719234 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: -0.92
• LOG S: -5.0
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 8