N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 549296
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: C(=O)(c1oc(cc1)CSc1[nH]cnn1)N(C1Cc2c(C1)cccc2)C
• Canonical SMILES: CN(C(=O)c1ccc(o1)CSc1nnc[nH]1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H18N4O2S/c1-22(14-8-12-4-2-3-5-13(12)9-14)17(23)16-7-6-15(24-16)10-25-18-19-11-20-21-18/h2-7,11,14H,8-10H2,1H3,(H,19,20,21)
• InChIKey: XZURGDSRUGJKQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 8.834157
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0622528
• LogD (pH = 7.4): 2.0485294
• Log P: 2.062609
• 摩尔折射率: 99.7646 cm^3
• 极化性: 36.719105 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.62
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5