N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(morpholin-4-yl)acetamide

• ChemBase编号: 462926
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: c12OCC(Cc1ccc(c2)OC)CNC(=O)CN1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)CN1CCOCC1
• InChI: InChI=1S/C17H24N2O4/c1-21-15-3-2-14-8-13(12-23-16(14)9-15)10-18-17(20)11-19-4-6-22-7-5-19/h2-3,9,13H,4-8,10-12H2,1H3,(H,18,20)
• InChIKey: HOHCHRBODLIRKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(morpholin-4-yl)acetamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(morpholin-4-yl)acetamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-morpholin-4-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.221097
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.20267081
• LogD (pH = 7.4): 0.49190044
• Log P: 0.49717423
• 摩尔折射率: 86.8013 cm^3
• 极化性: 33.923244 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.69
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5