N-{[5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide

• ChemBase编号: 689289
• 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(cc(c4nccnc4)cc2)C1)cccc3
• Canonical SMILES: O=C(C1CCCc2c1[nH]c1c2cccc1)NCC1Cc2c(O1)ccc(c2)c1cnccn1
• InChI: InChI=1S/C26H24N4O2/c31-26(21-6-3-5-20-19-4-1-2-7-22(19)30-25(20)21)29-14-18-13-17-12-16(8-9-24(17)32-18)23-15-27-10-11-28-23/h1-2,4,7-12,15,18,21,30H,3,5-6,13-14H2,(H,29,31)
• InChIKey: FUKQPDYTFANPOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(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-{[5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
• 别名: N-{[5-(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: 15.1069975
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.425171
• LogD (pH = 7.4): 3.425177
• Log P: 3.425177
• 摩尔折射率: 121.4454 cm^3
• 极化性: 49.40407 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: -6.99
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4