2-{4-[3-(furan-2-yl)propanoyl]morpholin-3-yl}-N-[(2-methylphenyl)methyl]acetamide

• ChemBase编号: 627805
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: N1(C(=O)CCc2occc2)C(CC(=O)NCc2c(C)cccc2)COCC1
• Canonical SMILES: O=C(CC1COCCN1C(=O)CCc1ccco1)NCc1ccccc1C
• InChI: InChI=1S/C21H26N2O4/c1-16-5-2-3-6-17(16)14-22-20(24)13-18-15-26-12-10-23(18)21(25)9-8-19-7-4-11-27-19/h2-7,11,18H,8-10,12-15H2,1H3,(H,22,24)
• InChIKey: NOMMLFZGJGJWKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(furan-2-yl)propanoyl]morpholin-3-yl}-N-[(2-methylphenyl)methyl]acetamide
• IUPAC传统名: 2-{4-[3-(furan-2-yl)propanoyl]morpholin-3-yl}-N-[(2-methylphenyl)methyl]acetamide
• 别名: 2-{4-[3-(2-furyl)propanoyl]-3-morpholinyl}-N-(2-methylbenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.176953
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8112019
• LogD (pH = 7.4): 1.811202
• Log P: 1.811202
• 摩尔折射率: 102.0285 cm^3
• 极化性: 39.35742 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.81
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 7