1-[2-(furan-2-yl)azepan-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one

• ChemBase编号: 413459
• 分子式: C16H20N2O3
• 平均质量: 288.3416
• 单一同位素质量: 288.14739251
• SMILES: N1(C(=O)Cc2onc(c2)C)C(c2occc2)CCCCC1
• Canonical SMILES: Cc1noc(c1)CC(=O)N1CCCCCC1c1ccco1
• InChI: InChI=1S/C16H20N2O3/c1-12-10-13(21-17-12)11-16(19)18-8-4-2-3-6-14(18)15-7-5-9-20-15/h5,7,9-10,14H,2-4,6,8,11H2,1H3
• InChIKey: AOAAPWKUPQBARD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(furan-2-yl)azepan-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one
• IUPAC传统名: 1-[2-(furan-2-yl)azepan-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
• 别名: 2-(2-furyl)-1-[(3-methyl-5-isoxazolyl)acetyl]azepane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8067372
• LogD (pH = 7.4): 1.8067418
• Log P: 1.806742
• 摩尔折射率: 78.3089 cm^3
• 极化性: 29.7693 Å^3
• 极化表面积: 59.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.07
• 极化表面积: 59.48 Å^2
• 可自由旋转的化学键: 3