N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 850319
• 分子式: C16H21N3O2S2
• 平均质量: 351.48684
• 单一同位素质量: 351.10751893
• SMILES: s1c(C(=O)NCCSCc2c(nc[nH]2)C)ccc1C1OCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCCSCc1[nH]cnc1C
• InChI: InChI=1S/C16H21N3O2S2/c1-11-12(19-10-18-11)9-22-8-6-17-16(20)15-5-4-14(23-15)13-3-2-7-21-13/h4-5,10,13H,2-3,6-9H2,1H3,(H,17,20)(H,18,19)
• InChIKey: GFACGRQKXYRHFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.693927
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.84550697
• LogD (pH = 7.4): 1.5748913
• Log P: 1.6242824
• 摩尔折射率: 94.8509 cm^3
• 极化性: 35.956512 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.38
• LOG S: -2.94
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 7