N-{[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(furan-2-yl)benzamide

• ChemBase编号: 319719
• 分子式: C26H23N3O3
• 平均质量: 425.47912
• 单一同位素质量: 425.17394161
• SMILES: c12c(c3nc(cnc3C)C)cccc2CC(O1)CNC(=O)c1ccc(c2occc2)cc1
• Canonical SMILES: Cc1cnc(c(n1)c1cccc2c1OC(C2)CNC(=O)c1ccc(cc1)c1ccco1)C
• InChI: InChI=1S/C26H23N3O3/c1-16-14-27-17(2)24(29-16)22-6-3-5-20-13-21(32-25(20)22)15-28-26(30)19-10-8-18(9-11-19)23-7-4-12-31-23/h3-12,14,21H,13,15H2,1-2H3,(H,28,30)
• InChIKey: FPMANOWLHYSOPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(furan-2-yl)benzamide
• IUPAC传统名: N-{[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(furan-2-yl)benzamide
• 别名: N-{[7-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(2-furyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.562935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3591928
• LogD (pH = 7.4): 3.3592103
• Log P: 3.3592105
• 摩尔折射率: 120.7256 cm^3
• 极化性: 48.760147 Å^3
• 极化表面积: 77.25 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: 4.65
• LOG S: -7.21
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5