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

• ChemBase编号: 501948
• 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(cc(c1)OC)OC)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: COc1cc(CNc2cnc3c(c2)c(NC(=O)c2ccccc2)c(n3CC2CCCO2)C(=O)OC)cc(c1)OC
• InChI: InChI=1S/C30H32N4O6/c1-37-23-12-19(13-24(15-23)38-2)16-31-21-14-25-26(33-29(35)20-8-5-4-6-9-20)27(30(36)39-3)34(28(25)32-17-21)18-22-10-7-11-40-22/h4-6,8-9,12-15,17,22,31H,7,10-11,16,18H2,1-3H3,(H,33,35)
• InChIKey: XCBVIWYQVJABNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-benzamido-5-{[(3,5-dimethoxyphenyl)methyl]amino}-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-benzamido-5-{[(3,5-dimethoxyphenyl)methyl]amino}-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(benzoylamino)-5-[(3,5-dimethoxybenzyl)amino]-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• 摩尔折射率: 153.2607 cm^3
• 极化性: 57.723537 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
• Acid pKa: 14.082286
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 4.4033823
• LogD (pH = 7.4): 4.411233
• Log P: 4.411334

Provided by Chembridge

• 极化表面积: 112.94 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 8
• 质子供体: 2
• Log P: 4.77
• LOG S: -7.66