2-{3-[2-(5-methylfuran-2-yl)-1H-imidazol-1-yl]phenoxy}-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 852065
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c1(n(c2cc(OCC(=O)N3CCOCC3)ccc2)ccn1)c1oc(cc1)C
• Canonical SMILES: O=C(N1CCOCC1)COc1cccc(c1)n1ccnc1c1ccc(o1)C
• InChI: InChI=1S/C20H21N3O4/c1-15-5-6-18(27-15)20-21-7-8-23(20)16-3-2-4-17(13-16)26-14-19(24)22-9-11-25-12-10-22/h2-8,13H,9-12,14H2,1H3
• InChIKey: RSSGXTWIXZZVLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(5-methylfuran-2-yl)-1H-imidazol-1-yl]phenoxy}-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-{3-[2-(5-methylfuran-2-yl)imidazol-1-yl]phenoxy}-1-(morpholin-4-yl)ethanone
• 别名: 4-({3-[2-(5-methyl-2-furyl)-1H-imidazol-1-yl]phenoxy}acetyl)morpholine

理论计算性质

JChem

• Acid pKa: 16.544151
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7129223
• LogD (pH = 7.4): 1.7625314
• Log P: 1.7632096
• 摩尔折射率: 119.8865 cm^3
• 极化性: 39.222183 Å^3
• 极化表面积: 69.73 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: 5
• 质子供体: 0
• Log P: 2.48
• LOG S: -4.0
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5