N-{[4-hydroxy-1-(thiophene-2-carbonyl)azepan-4-yl]methyl}-2,5-dimethylfuran-3-carboxamide

• ChemBase编号: 676742
• 分子式: C19H24N2O4S
• 平均质量: 376.46986
• 单一同位素质量: 376.14567826
• SMILES: c1(c(oc(c1)C)C)C(=O)NCC1(CCN(C(=O)c2sccc2)CCC1)O
• Canonical SMILES: Cc1cc(c(o1)C)C(=O)NCC1(O)CCCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C19H24N2O4S/c1-13-11-15(14(2)25-13)17(22)20-12-19(24)6-4-8-21(9-7-19)18(23)16-5-3-10-26-16/h3,5,10-11,24H,4,6-9,12H2,1-2H3,(H,20,22)
• InChIKey: FTTHKPASIBYWMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-hydroxy-1-(thiophene-2-carbonyl)azepan-4-yl]methyl}-2,5-dimethylfuran-3-carboxamide
• IUPAC传统名: N-{[4-hydroxy-1-(thiophene-2-carbonyl)azepan-4-yl]methyl}-2,5-dimethylfuran-3-carboxamide
• 别名: N-{[4-hydroxy-1-(2-thienylcarbonyl)-4-azepanyl]methyl}-2,5-dimethyl-3-furamide

理论计算性质

JChem

• Acid pKa: 14.148913
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3587159
• LogD (pH = 7.4): 1.3587159
• Log P: 1.358716
• 摩尔折射率: 100.9551 cm^3
• 极化性: 37.52584 Å^3
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.62
• LOG S: -3.33
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 4