methyl 3-benzamido-5-{[(3-fluorophenyl)methyl]amino}-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 553218
• 分子式: C28H27FN4O4
• 平均质量: 502.5367832
• 单一同位素质量: 502.20163358
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NCc1cc(F)ccc1)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC2CCCO2)c2c(c1NC(=O)c1ccccc1)cc(cn2)NCc1cccc(c1)F
• InChI: InChI=1S/C28H27FN4O4/c1-36-28(35)25-24(32-27(34)19-8-3-2-4-9-19)23-14-21(30-15-18-7-5-10-20(29)13-18)16-31-26(23)33(25)17-22-11-6-12-37-22/h2-5,7-10,13-14,16,22,30H,6,11-12,15,17H2,1H3,(H,32,34)
• InChIKey: ZBSLJEFXTQBMFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-benzamido-5-{[(3-fluorophenyl)methyl]amino}-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-benzamido-5-{[(3-fluorophenyl)methyl]amino}-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(benzoylamino)-5-[(3-fluorobenzyl)amino]-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.082287
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.861418
• LogD (pH = 7.4): 4.869277
• Log P: 4.8693786
• 摩尔折射率: 140.5507 cm^3
• 极化性: 52.347023 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.91
• LOG S: -8.13
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8