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

• ChemBase编号: 318539
• 分子式: C27H24FN3O2
• 平均质量: 441.4967632
• 单一同位素质量: 441.18525524
• SMILES: c12[nH]c3c(c1CCCC2C(=O)NCC1Oc2c(cc(cc2F)c2cnccc2)C1)cccc3
• Canonical SMILES: Fc1cc(cc2c1OC(C2)CNC(=O)C1CCCc2c1[nH]c1c2cccc1)c1cccnc1
• InChI: InChI=1S/C27H24FN3O2/c28-23-13-17(16-5-4-10-29-14-16)11-18-12-19(33-26(18)23)15-30-27(32)22-8-3-7-21-20-6-1-2-9-24(20)31-25(21)22/h1-2,4-6,9-11,13-14,19,22,31H,3,7-8,12,15H2,(H,30,32)
• InChIKey: NAUUXBJSENFWKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-fluoro-5-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
• IUPAC传统名: N-{[7-fluoro-5-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
• 别名: N-{[7-fluoro-5-(3-pyridinyl)-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: 14.758831
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.3408093
• LogD (pH = 7.4): 4.3988943
• Log P: 4.399701
• 摩尔折射率: 124.1907 cm^3
• 极化性: 49.913425 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 4.57
• LOG S: -7.81
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4