methyl 3-benzamido-5-{[(3,4-difluorophenyl)methyl]amino}-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 660246
• 分子式: C28H26F2N4O4
• 平均质量: 520.5272464
• 单一同位素质量: 520.19221177
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NCc1cc(c(cc1)F)F)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC2CCCO2)c2c(c1NC(=O)c1ccccc1)cc(cn2)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C28H26F2N4O4/c1-37-28(36)25-24(33-27(35)18-6-3-2-4-7-18)21-13-19(31-14-17-9-10-22(29)23(30)12-17)15-32-26(21)34(25)16-20-8-5-11-38-20/h2-4,6-7,9-10,12-13,15,20,31H,5,8,11,14,16H2,1H3,(H,33,35)
• InChIKey: UAZIIDSHYQDDSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-benzamido-5-{[(3,4-difluorophenyl)methyl]amino}-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-benzamido-5-{[(3,4-difluorophenyl)methyl]amino}-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(benzoylamino)-5-[(3,4-difluorobenzyl)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): 5.00412
• LogD (pH = 7.4): 5.011979
• Log P: 5.0120807
• 摩尔折射率: 140.7671 cm^3
• 极化性: 52.050674 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: 4.98
• LOG S: -8.46
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8