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

• ChemBase编号: 476785
• 分子式: C30H30N4O6
• 平均质量: 542.5824
• 单一同位素质量: 542.2165347
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NCc1ccc(C(=O)OC)cc1)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC2CCCO2)c2c(c1NC(=O)c1ccccc1)cc(cn2)NCc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C30H30N4O6/c1-38-29(36)21-12-10-19(11-13-21)16-31-22-15-24-25(33-28(35)20-7-4-3-5-8-20)26(30(37)39-2)34(27(24)32-17-22)18-23-9-6-14-40-23/h3-5,7-8,10-13,15,17,23,31H,6,9,14,16,18H2,1-2H3,(H,33,35)
• InChIKey: RNWZDBYABSDFBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-benzamido-5-({[4-(methoxycarbonyl)phenyl]methyl}amino)-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-benzamido-5-({[4-(methoxycarbonyl)phenyl]methyl}amino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(benzoylamino)-5-{[4-(methoxycarbonyl)benzyl]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): 4.7221823
• LogD (pH = 7.4): 4.730052
• Log P: 4.7301536
• 摩尔折射率: 152.3596 cm^3
• 极化性: 57.11031 Å^3
• 极化表面积: 120.78 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: 4.73
• LOG S: -8.35
• 极化表面积: 120.78 Å^2
• 可自由旋转的化学键: 9