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

• ChemBase编号: 618832
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: C(=O)(c1oc(cc1)CSc1[nH]cnn1)N(C1c2c(CCC1)cccc2)C
• Canonical SMILES: CN(C1CCCc2c1cccc2)C(=O)c1ccc(o1)CSc1nnc[nH]1
• InChI: InChI=1S/C19H20N4O2S/c1-23(16-8-4-6-13-5-2-3-7-15(13)16)18(24)17-10-9-14(25-17)11-26-19-20-12-21-22-19/h2-3,5,7,9-10,12,16H,4,6,8,11H2,1H3,(H,20,21,22)
• InChIKey: LTRRZPXNDFMAKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-methyl-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-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): 2.662729
• LogD (pH = 7.4): 2.6490054
• Log P: 2.6630852
• 摩尔折射率: 104.2116 cm^3
• 极化性: 38.479923 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: 2.42
• LOG S: -3.95
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5