4-[(2-benzylmorpholin-4-yl)methyl]-5-tert-butylfuran-2-carboxamide

• ChemBase编号: 375203
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: c1(c(oc(c1)C(=O)N)C(C)(C)C)CN1CC(OCC1)Cc1ccccc1
• Canonical SMILES: NC(=O)c1oc(c(c1)CN1CCOC(C1)Cc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C21H28N2O3/c1-21(2,3)19-16(12-18(26-19)20(22)24)13-23-9-10-25-17(14-23)11-15-7-5-4-6-8-15/h4-8,12,17H,9-11,13-14H2,1-3H3,(H2,22,24)
• InChIKey: GEAQYKGTCSMIHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-benzylmorpholin-4-yl)methyl]-5-tert-butylfuran-2-carboxamide
• IUPAC传统名: 4-[(2-benzylmorpholin-4-yl)methyl]-5-tert-butylfuran-2-carboxamide
• 别名: 4-[(2-benzyl-4-morpholinyl)methyl]-5-tert-butyl-2-furamide

理论计算性质

JChem

• Acid pKa: 13.728133
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9325054
• LogD (pH = 7.4): 3.0681007
• Log P: 3.1449878
• 摩尔折射率: 102.7257 cm^3
• 极化性: 39.371494 Å^3
• 极化表面积: 68.7 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: 2.67
• LOG S: -4.08
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 6