N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 340513
• 分子式: C22H18N2O4
• 平均质量: 374.38932
• 单一同位素质量: 374.12665707
• SMILES: c12OC(Cc2cccc1c1ccncc1)CNC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NCC1Cc2c(O1)c(ccc2)c1ccncc1
• InChI: InChI=1S/C22H18N2O4/c25-22(16-4-5-19-20(11-16)27-13-26-19)24-12-17-10-15-2-1-3-18(21(15)28-17)14-6-8-23-9-7-14/h1-9,11,17H,10,12-13H2,(H,24,25)
• InChIKey: KOGHBVITLRLVNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{[7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.584346
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7916274
• LogD (pH = 7.4): 2.8433423
• Log P: 2.8440537
• 摩尔折射率: 102.3113 cm^3
• 极化性: 40.733307 Å^3
• 极化表面积: 69.68 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: 5
• 质子供体: 1
• Log P: 3.18
• LOG S: -5.04
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 4