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

• ChemBase编号: 346190
• 分子式: C28H28N4O3
• 平均质量: 468.54692
• 单一同位素质量: 468.21614078
• SMILES: c12[nH]c3c(c1CCCC2C(=O)NCC1Oc2c(c4nnc(cc4)OC)cc(cc2C1)C)cccc3
• Canonical SMILES: COc1ccc(nn1)c1cc(C)cc2c1OC(C2)CNC(=O)C1CCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C28H28N4O3/c1-16-12-17-14-18(35-27(17)22(13-16)24-10-11-25(34-2)32-31-24)15-29-28(33)21-8-5-7-20-19-6-3-4-9-23(19)30-26(20)21/h3-4,6,9-13,18,21,30H,5,7-8,14-15H2,1-2H3,(H,29,33)
• InChIKey: HBHQJMHSZDFYSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(6-methoxypyridazin-3-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
• IUPAC传统名: N-{[7-(6-methoxypyridazin-3-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
• 别名: N-{[7-(6-methoxy-3-pyridazinyl)-5-methyl-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: 15.105736
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.6132855
• LogD (pH = 7.4): 4.6132874
• Log P: 4.6132874
• 摩尔折射率: 135.2835 cm^3
• 极化性: 53.68193 Å^3
• 极化表面积: 89.13 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: 2
• Log P: 4.4
• LOG S: -8.01
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 4