methyl 1-benzyl-5-({[4-(2-hydroxyethoxy)phenyl]methyl}amino)-3-(oxolane-2-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 832127
• 分子式: C30H32N4O6
• 平均质量: 544.59828
• 单一同位素质量: 544.23218476
• SMILES: c1(c(c2c(n1Cc1ccccc1)ncc(c2)NCc1ccc(cc1)OCCO)NC(=O)C1OCCC1)C(=O)OC
• Canonical SMILES: OCCOc1ccc(cc1)CNc1cnc2c(c1)c(NC(=O)C1CCCO1)c(n2Cc1ccccc1)C(=O)OC
• InChI: InChI=1S/C30H32N4O6/c1-38-30(37)27-26(33-29(36)25-8-5-14-40-25)24-16-22(31-17-20-9-11-23(12-10-20)39-15-13-35)18-32-28(24)34(27)19-21-6-3-2-4-7-21/h2-4,6-7,9-12,16,18,25,31,35H,5,8,13-15,17,19H2,1H3,(H,33,36)
• InChIKey: NRWJWMJZVBGMJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-benzyl-5-({[4-(2-hydroxyethoxy)phenyl]methyl}amino)-3-(oxolane-2-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-benzyl-5-({[4-(2-hydroxyethoxy)phenyl]methyl}amino)-3-(oxolane-2-amido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-benzyl-5-{[4-(2-hydroxyethoxy)benzyl]amino}-3-[(tetrahydro-2-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.688057
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 3.7666228
• LogD (pH = 7.4): 3.7739358
• Log P: 3.7742453
• 摩尔折射率: 152.5169 cm^3
• 极化性: 57.691902 Å^3
• 极化表面积: 123.94 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: 3
• Log P: 4.09
• LOG S: -8.12
• 极化表面积: 123.94 Å^2
• 可自由旋转的化学键: 11