1-(6-hydroxy-1,4-diazepan-1-yl)-3-[5-(thiophen-2-yl)furan-2-yl]propan-1-one

• ChemBase编号: 529139
• 分子式: C16H20N2O3S
• 平均质量: 320.4066
• 单一同位素质量: 320.11946351
• SMILES: c1(oc(cc1)CCC(=O)N1CC(O)CNCC1)c1sccc1
• Canonical SMILES: OC1CNCCN(C1)C(=O)CCc1ccc(o1)c1cccs1
• InChI: InChI=1S/C16H20N2O3S/c19-12-10-17-7-8-18(11-12)16(20)6-4-13-3-5-14(21-13)15-2-1-9-22-15/h1-3,5,9,12,17,19H,4,6-8,10-11H2
• InChIKey: KRYHEEIZATWITO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-hydroxy-1,4-diazepan-1-yl)-3-[5-(thiophen-2-yl)furan-2-yl]propan-1-one
• IUPAC传统名: 1-(6-hydroxy-1,4-diazepan-1-yl)-3-[5-(thiophen-2-yl)furan-2-yl]propan-1-one
• 别名: 1-{3-[5-(2-thienyl)-2-furyl]propanoyl}-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.50625
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.667002
• LogD (pH = 7.4): 0.066520095
• Log P: 0.7784227
• 摩尔折射率: 84.7486 cm^3
• 极化性: 34.17219 Å^3
• 极化表面积: 65.71 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: 1.64
• LOG S: -2.94
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 4