(4-{[2-(5-methylfuran-2-yl)phenyl]methyl}morpholin-3-yl)methanol

• ChemBase编号: 463913
• 分子式: C17H21NO3
• 平均质量: 287.35354
• 单一同位素质量: 287.15214354
• SMILES: c1(oc(cc1)C)c1c(CN2C(COCC2)CO)cccc1
• Canonical SMILES: OCC1COCCN1Cc1ccccc1c1ccc(o1)C
• InChI: InChI=1S/C17H21NO3/c1-13-6-7-17(21-13)16-5-3-2-4-14(16)10-18-8-9-20-12-15(18)11-19/h2-7,15,19H,8-12H2,1H3
• InChIKey: CIKQHAJCZAOGLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[2-(5-methylfuran-2-yl)phenyl]methyl}morpholin-3-yl)methanol
• IUPAC传统名: (4-{[2-(5-methylfuran-2-yl)phenyl]methyl}morpholin-3-yl)methanol
• 别名: {4-[2-(5-methyl-2-furyl)benzyl]morpholin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.038294
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6232323
• LogD (pH = 7.4): 1.8687645
• Log P: 1.9728405
• 摩尔折射率: 82.3145 cm^3
• 极化性: 33.07155 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: 2.81
• LOG S: -2.69
• 极化表面积: 45.84 Å^2
• 可自由旋转的化学键: 4