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

• ChemBase编号: 464514
• 分子式: C30H32N4O6
• 平均质量: 544.59828
• 单一同位素质量: 544.23218476
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NCc1cc(c(cc1)OC)OC)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC2CCCO2)c2c(c1NC(=O)c1ccccc1)cc(cn2)NCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C30H32N4O6/c1-37-24-12-11-19(14-25(24)38-2)16-31-21-15-23-26(33-29(35)20-8-5-4-6-9-20)27(30(36)39-3)34(28(23)32-17-21)18-22-10-7-13-40-22/h4-6,8-9,11-12,14-15,17,22,31H,7,10,13,16,18H2,1-3H3,(H,33,35)
• InChIKey: XJAPMXQZOLBMNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-benzamido-5-{[(3,4-dimethoxyphenyl)methyl]amino}-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-benzamido-5-{[(3,4-dimethoxyphenyl)methyl]amino}-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(benzoylamino)-5-[(3,4-dimethoxybenzyl)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: 7
• 质子供体: 2
• LogD (pH = 5.5): 4.403373
• LogD (pH = 7.4): 4.411233
• Log P: 4.411334
• 摩尔折射率: 153.2607 cm^3
• 极化性: 57.725002 Å^3
• 极化表面积: 112.94 Å^2
• 可自由旋转的化学键: 11
• 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: -7.55
• 极化表面积: 112.94 Å^2
• 可自由旋转的化学键: 8