N-{2-[4-(furan-3-ylmethyl)morpholin-2-yl]ethyl}-3-hydroxy-2-methylbenzamide

• ChemBase编号: 561182
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c1(C(=O)NCCC2OCCN(Cc3cocc3)C2)c(c(O)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1C)O)NCCC1OCCN(C1)Cc1cocc1
• InChI: InChI=1S/C19H24N2O4/c1-14-17(3-2-4-18(14)22)19(23)20-7-5-16-12-21(8-10-25-16)11-15-6-9-24-13-15/h2-4,6,9,13,16,22H,5,7-8,10-12H2,1H3,(H,20,23)
• InChIKey: LFJPRXVPDYGAFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(furan-3-ylmethyl)morpholin-2-yl]ethyl}-3-hydroxy-2-methylbenzamide
• IUPAC传统名: N-{2-[4-(furan-3-ylmethyl)morpholin-2-yl]ethyl}-3-hydroxy-2-methylbenzamide
• 别名: N-{2-[4-(3-furylmethyl)morpholin-2-yl]ethyl}-3-hydroxy-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 9.284319
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9840332
• LogD (pH = 7.4): 1.9826992
• Log P: 2.0420077
• 摩尔折射率: 95.8104 cm^3
• 极化性: 36.382908 Å^3
• 极化表面积: 74.94 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: 5
• 质子供体: 2
• Log P: 1.51
• LOG S: -2.42
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 6