N-{[7-(5-carbamoylpyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide

• ChemBase编号: 379229
• 分子式: C28H26N4O3
• 平均质量: 466.53104
• 单一同位素质量: 466.20049071
• SMILES: [nH]1c2c(c3c1ccc(c3)C(=O)NCC1Oc3c(c4cc(C(=O)N)cnc4)cccc3C1)CCCC2
• Canonical SMILES: O=C(c1ccc2c(c1)c1CCCCc1[nH]2)NCC1Cc2c(O1)c(ccc2)c1cncc(c1)C(=O)N
• InChI: InChI=1S/C28H26N4O3/c29-27(33)19-10-18(13-30-14-19)21-6-3-4-16-11-20(35-26(16)21)15-31-28(34)17-8-9-25-23(12-17)22-5-1-2-7-24(22)32-25/h3-4,6,8-10,12-14,20,32H,1-2,5,7,11,15H2,(H2,29,33)(H,31,34)
• InChIKey: RZQVXDBKOKBQIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(5-carbamoylpyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide
• IUPAC传统名: N-{[7-(5-carbamoylpyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
• 别名: N-({7-[5-(aminocarbonyl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.498492
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.3849766
• LogD (pH = 7.4): 3.3865507
• Log P: 3.3865705
• 摩尔折射率: 134.223 cm^3
• 极化性: 52.808132 Å^3
• 极化表面积: 110.1 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: 4
• 质子供体: 3
• Log P: 4.3
• LOG S: -7.28
• 极化表面积: 110.1 Å^2
• 可自由旋转的化学键: 5