({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)[(5-methylthiophen-2-yl)methyl](prop-2-en-1-yl)amine

• ChemBase编号: 629594
• 分子式: C17H20N4OS2
• 平均质量: 360.4969
• 单一同位素质量: 360.10785328
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN(Cc1sc(cc1)C)CC=C
• Canonical SMILES: C=CCN(Cc1ccc(s1)C)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C17H20N4OS2/c1-4-9-21(11-15-7-5-13(2)23-15)10-14-6-8-16(22-14)24-17-19-18-12-20(17)3/h4-8,12H,1,9-11H2,2-3H3
• InChIKey: NFOKPZZXYOGUFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)[(5-methylthiophen-2-yl)methyl](prop-2-en-1-yl)amine
• IUPAC传统名: ({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)[(5-methylthiophen-2-yl)methyl]prop-2-en-1-ylamine
• 别名: N-[(5-methyl-2-thienyl)methyl]-N-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)prop-2-en-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.011419
• LogD (pH = 7.4): 3.685213
• Log P: 4.0963993
• 摩尔折射率: 102.1915 cm^3
• 极化性: 38.056416 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.45
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 8