N-{[7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide

• ChemBase编号: 783751
• 分子式: C26H24N4O2
• 平均质量: 424.49436
• 单一同位素质量: 424.18992603
• SMILES: c12[nH]c3c(c1CCCC2C(=O)NCC1Oc2c(c4nccnc4)cccc2C1)cccc3
• Canonical SMILES: O=C(C1CCCc2c1[nH]c1c2cccc1)NCC1Oc2c(C1)cccc2c1cnccn1
• InChI: InChI=1S/C26H24N4O2/c31-26(21-9-4-7-19-18-6-1-2-10-22(18)30-24(19)21)29-14-17-13-16-5-3-8-20(25(16)32-17)23-15-27-11-12-28-23/h1-3,5-6,8,10-12,15,17,21,30H,4,7,9,13-14H2,(H,29,31)
• InChIKey: MLSQFXSZOKJWPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
• IUPAC传统名: N-{[7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
• 别名: N-{[7-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.158765
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4251742
• LogD (pH = 7.4): 3.425177
• Log P: 3.425177
• 摩尔折射率: 121.4454 cm^3
• 极化性: 49.410625 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 3.63
• LOG S: -6.74
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4