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

• ChemBase编号: 458097
• 分子式: C30H28N4O6
• 平均质量: 540.56652
• 单一同位素质量: 540.20088464
• SMILES: c1(c(c2c(n1Cc1occc1)ncc(c2)NCc1cc(OCCO)ccc1)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: OCCOc1cccc(c1)CNc1cnc2c(c1)c(NC(=O)c1ccccc1)c(n2Cc1ccco1)C(=O)OC
• InChI: InChI=1S/C30H28N4O6/c1-38-30(37)27-26(33-29(36)21-8-3-2-4-9-21)25-16-22(18-32-28(25)34(27)19-24-11-6-13-39-24)31-17-20-7-5-10-23(15-20)40-14-12-35/h2-11,13,15-16,18,31,35H,12,14,17,19H2,1H3,(H,33,36)
• InChIKey: LAZIEOMRMPXSSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-benzamido-1-(furan-2-ylmethyl)-5-({[3-(2-hydroxyethoxy)phenyl]methyl}amino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-benzamido-1-(furan-2-ylmethyl)-5-({[3-(2-hydroxyethoxy)phenyl]methyl}amino)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(benzoylamino)-1-(2-furylmethyl)-5-{[3-(2-hydroxyethoxy)benzyl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.023163
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 4.237763
• LogD (pH = 7.4): 4.2449417
• Log P: 4.245034
• 摩尔折射率: 151.8386 cm^3
• 极化性: 56.798286 Å^3
• 极化表面积: 127.85 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 3
• Log P: 4.51
• LOG S: -7.57
• 极化表面积: 127.85 Å^2
• 可自由旋转的化学键: 11