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

• ChemBase编号: 416668
• 分子式: C17H21NO4S
• 平均质量: 335.41794
• 单一同位素质量: 335.11912916
• SMILES: c1(oc(cc1)CCC(=O)N1CC(COCC1)CO)c1sccc1
• Canonical SMILES: OCC1COCCN(C1)C(=O)CCc1ccc(o1)c1cccs1
• InChI: InChI=1S/C17H21NO4S/c19-11-13-10-18(7-8-21-12-13)17(20)6-4-14-3-5-15(22-14)16-2-1-9-23-16/h1-3,5,9,13,19H,4,6-8,10-12H2
• InChIKey: BLLVHWLVENUKLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.357741
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0898691
• LogD (pH = 7.4): 1.0898694
• Log P: 1.0898694
• 摩尔折射率: 87.9549 cm^3
• 极化性: 35.190254 Å^3
• 极化表面积: 62.91 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: 2.02
• LOG S: -3.37
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 5