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

• ChemBase编号: 447704
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: s1c(C(=O)NCc2n(cnc2)CC(C)C)ccc1C1OCCC1
• Canonical SMILES: CC(Cn1cncc1CNC(=O)c1ccc(s1)C1CCCO1)C
• InChI: InChI=1S/C17H23N3O2S/c1-12(2)10-20-11-18-8-13(20)9-19-17(21)16-6-5-15(23-16)14-4-3-7-22-14/h5-6,8,11-12,14H,3-4,7,9-10H2,1-2H3,(H,19,21)
• InChIKey: YWOPWTJELXOYQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.853
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9529446
• LogD (pH = 7.4): 2.395684
• Log P: 2.4282076
• 摩尔折射率: 91.5712 cm^3
• 极化性: 34.716835 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.11
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6