2-[4-(1-cyclopentyl-1H-imidazol-2-yl)phenoxy]-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 603202
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(n(ccn1)C1CCCC1)c1ccc(OCC(=O)N2CCOCC2)cc1
• Canonical SMILES: O=C(N1CCOCC1)COc1ccc(cc1)c1nccn1C1CCCC1
• InChI: InChI=1S/C20H25N3O3/c24-19(22-11-13-25-14-12-22)15-26-18-7-5-16(6-8-18)20-21-9-10-23(20)17-3-1-2-4-17/h5-10,17H,1-4,11-15H2
• InChIKey: LRHHAHOLALNFDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.05
• LOG S: -3.54
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 108.6622 cm^3
• 极化性: 38.69993 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.544203
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.584804
• LogD (pH = 7.4): 2.1769204
• Log P: 2.200145