methyl 1-methyl-3-(3-phenylpropanamido)-5-{[(2,3,4-trimethoxyphenyl)methyl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 455107
• 分子式: C29H32N4O6
• 平均质量: 532.58758
• 单一同位素质量: 532.23218476
• SMILES: c1(c(c2c(n1C)ncc(c2)NCc1c(c(c(cc1)OC)OC)OC)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(C)c2c(c1NC(=O)CCc1ccccc1)cc(cn2)NCc1ccc(c(c1OC)OC)OC
• InChI: InChI=1S/C29H32N4O6/c1-33-25(29(35)39-5)24(32-23(34)14-11-18-9-7-6-8-10-18)21-15-20(17-31-28(21)33)30-16-19-12-13-22(36-2)27(38-4)26(19)37-3/h6-10,12-13,15,17,30H,11,14,16H2,1-5H3,(H,32,34)
• InChIKey: BOSVZOAUNCXVOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-methyl-3-(3-phenylpropanamido)-5-{[(2,3,4-trimethoxyphenyl)methyl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-methyl-3-(3-phenylpropanamido)-5-{[(2,3,4-trimethoxyphenyl)methyl]amino}pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-methyl-3-[(3-phenylpropanoyl)amino]-5-[(2,3,4-trimethoxybenzyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.379017
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 4.251005
• LogD (pH = 7.4): 4.2596526
• Log P: 4.259808
• 摩尔折射率: 150.1216 cm^3
• 极化性: 56.620358 Å^3
• 极化表面积: 112.94 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: 2
• Log P: 4.42
• LOG S: -7.93
• 极化表面积: 112.94 Å^2
• 可自由旋转的化学键: 8