N-{[5-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}oxane-4-carboxamide

• ChemBase编号: 392259
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: c12c(OC(C2)CNC(=O)C2CCOCC2)ccc(c1)c1ncc(cc1)C
• Canonical SMILES: O=C(C1CCOCC1)NCC1Cc2c(O1)ccc(c2)c1ccc(cn1)C
• InChI: InChI=1S/C21H24N2O3/c1-14-2-4-19(22-12-14)16-3-5-20-17(10-16)11-18(26-20)13-23-21(24)15-6-8-25-9-7-15/h2-5,10,12,15,18H,6-9,11,13H2,1H3,(H,23,24)
• InChIKey: PCJXOSQXQCLOCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}oxane-4-carboxamide
• IUPAC传统名: N-{[5-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}oxane-4-carboxamide
• 别名: N-{[5-(5-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.341746
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5891085
• LogD (pH = 7.4): 2.6855316
• Log P: 2.6869233
• 摩尔折射率: 99.2938 cm^3
• 极化性: 39.83275 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -4.71
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 4