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

• ChemBase编号: 826796
• 分子式: C29H29FN4O5
• 平均质量: 532.5627632
• 单一同位素质量: 532.21219827
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NCc1cc(c(cc1)F)OC)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC2CCCO2)c2c(c1NC(=O)c1ccccc1)cc(cn2)NCc1ccc(c(c1)OC)F
• InChI: InChI=1S/C29H29FN4O5/c1-37-24-13-18(10-11-23(24)30)15-31-20-14-22-25(33-28(35)19-7-4-3-5-8-19)26(29(36)38-2)34(27(22)32-16-20)17-21-9-6-12-39-21/h3-5,7-8,10-11,13-14,16,21,31H,6,9,12,15,17H2,1-2H3,(H,33,35)
• InChIKey: BHXXQKRXLMTZHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-benzamido-5-{[(4-fluoro-3-methoxyphenyl)methyl]amino}-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-benzamido-5-{[(4-fluoro-3-methoxyphenyl)methyl]amino}-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(benzoylamino)-5-[(4-fluoro-3-methoxybenzyl)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: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.703746
• LogD (pH = 7.4): 4.711606
• Log P: 4.711707
• 摩尔折射率: 147.0139 cm^3
• 极化性: 54.881294 Å^3
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 4.77
• LOG S: -8.06
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 8