{1-[3-(cyclopentyloxy)-4-methoxyphenyl]ethylidene}amino carbamate

• ChemBase编号: 2386
• 分子式: C15H20N2O4
• 平均质量: 292.3303
• 单一同位素质量: 292.14230713
• SMILES: O=C(N)O/N=C(\C)/c1ccc(OC)c(c1)OC1CCCC1
• Canonical SMILES: COc1ccc(cc1OC1CCCC1)/C(=N/OC(=O)N)/C
• InChI: InChI=1S/C15H20N2O4/c1-10(17-21-15(16)18)11-7-8-13(19-2)14(9-11)20-12-5-3-4-6-12/h7-9,12H,3-6H2,1-2H3,(H2,16,18)/b17-10+
• InChIKey: STTRYQAGHGJXJJ-LICLKQGHSA-N

名称和登记号

名称

• IUPAC标准名: {1-[3-(cyclopentyloxy)-4-methoxyphenyl]ethylidene}amino carbamate; (E)-{1-[3-(cyclopentyloxy)-4-methoxyphenyl]ethylidene}amino carbamate
• IUPAC传统名: filaminast; @filaminast
• 别名: Filaminast

登记号

• CAS号: 141184-34-1
• PubChem SID: 46506759; 160965837
• PubChem CID: 9578243
• Chemspider ID: 7852607
• DrugBank ID: DB02660
• KEGG ID: D04185
• 美国药典/FDA物质标识码: CDD69JC61J
• 维基百科标题: Filaminast

理论计算性质

JChem

• Acid pKa: 13.286518
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3890362
• LogD (pH = 7.4): 2.3890798
• Log P: 2.3890798
• 摩尔折射率: 77.4503 cm^3
• 极化性: 30.172537 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.22
• LOG S: -4.18
• 溶解度: 1.92e-02 g/l

详细说明

DrugBank - DB02660

• Drug Groups: experimental
• Description: Filaminast is a phosphodiesterase 4 inhibitor (PDE4 inhibitor). As such, has potential in the treatment of asthma and chronic obstructive pulmonary disease (COPD).
• External Links: Wikipedia