1-[4-(5-methylfuran-2-yl)phenyl]-2-(morpholin-4-yl)ethan-1-ol

• ChemBase编号: 773620
• 分子式: C17H21NO3
• 平均质量: 287.35354
• 单一同位素质量: 287.15214354
• SMILES: c1(oc(cc1)C)c1ccc(C(CN2CCOCC2)O)cc1
• Canonical SMILES: OC(c1ccc(cc1)c1ccc(o1)C)CN1CCOCC1
• InChI: InChI=1S/C17H21NO3/c1-13-2-7-17(21-13)15-5-3-14(4-6-15)16(19)12-18-8-10-20-11-9-18/h2-7,16,19H,8-12H2,1H3
• InChIKey: OFPOILSLPARDIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(5-methylfuran-2-yl)phenyl]-2-(morpholin-4-yl)ethan-1-ol
• IUPAC传统名: 1-[4-(5-methylfuran-2-yl)phenyl]-2-(morpholin-4-yl)ethanol
• 别名: 1-[4-(5-methyl-2-furyl)phenyl]-2-(4-morpholinyl)ethanol

理论计算性质

JChem

• Acid pKa: 14.0482025
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6864435
• LogD (pH = 7.4): 1.8821661
• Log P: 1.9728405
• 摩尔折射率: 82.3145 cm^3
• 极化性: 33.067974 Å^3
• 极化表面积: 45.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -2.8
• 极化表面积: 45.84 Å^2
• 可自由旋转的化学键: 4