2-{4-[(4,5-dimethylfuran-2-yl)methyl]morpholin-3-yl}-N-[(5-fluoro-2-methylphenyl)methyl]acetamide

• ChemBase编号: 837860
• 分子式: C21H27FN2O3
• 平均质量: 374.4490832
• 单一同位素质量: 374.20057095
• SMILES: c1(oc(c(c1)C)C)CN1C(CC(=O)NCc2c(ccc(c2)F)C)COCC1
• Canonical SMILES: O=C(CC1COCCN1Cc1oc(c(c1)C)C)NCc1cc(F)ccc1C
• InChI: InChI=1S/C21H27FN2O3/c1-14-4-5-18(22)9-17(14)11-23-21(25)10-19-13-26-7-6-24(19)12-20-8-15(2)16(3)27-20/h4-5,8-9,19H,6-7,10-13H2,1-3H3,(H,23,25)
• InChIKey: ZHMBEHRJIBAXJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4,5-dimethylfuran-2-yl)methyl]morpholin-3-yl}-N-[(5-fluoro-2-methylphenyl)methyl]acetamide
• IUPAC传统名: 2-{4-[(4,5-dimethylfuran-2-yl)methyl]morpholin-3-yl}-N-[(5-fluoro-2-methylphenyl)methyl]acetamide
• 别名: 2-{4-[(4,5-dimethyl-2-furyl)methyl]-3-morpholinyl}-N-(5-fluoro-2-methylbenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.745777
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6727539
• LogD (pH = 7.4): 2.9330237
• Log P: 3.0414646
• 摩尔折射率: 103.3003 cm^3
• 极化性: 39.18165 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.1
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 6