4-(5-{[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]methyl}thiophen-2-yl)-2-methylbut-3-yn-2-ol

• ChemBase编号: 358635
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: C(=O)(N1CCN(Cc2sc(C#CC(O)(C)C)cc2)CCC1)c1occc1
• Canonical SMILES: O=C(c1ccco1)N1CCCN(CC1)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C20H24N2O3S/c1-20(2,24)9-8-16-6-7-17(26-16)15-21-10-4-11-22(13-12-21)19(23)18-5-3-14-25-18/h3,5-7,14,24H,4,10-13,15H2,1-2H3
• InChIKey: LLLBAVFGWHNIEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]methyl}thiophen-2-yl)-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-(5-{[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]methyl}thiophen-2-yl)-2-methylbut-3-yn-2-ol
• 别名: 4-(5-{[4-(2-furoyl)-1,4-diazepan-1-yl]methyl}-2-thienyl)-2-methylbut-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.649409
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7449184
• LogD (pH = 7.4): 2.2132003
• Log P: 2.412004
• 摩尔折射率: 101.0276 cm^3
• 极化性: 38.874256 Å^3
• 极化表面积: 56.92 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: 1.24
• LOG S: -2.97
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 5