methyl 1-ethyl-5-{[(4-methoxy-3-methylphenyl)methyl]amino}-3-(oxolane-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 319184
• 分子式: C25H30N4O5
• 平均质量: 466.5295
• 单一同位素质量: 466.22162008
• SMILES: c1(c(c2c(n1CC)ncc(c2)NCc1cc(c(cc1)OC)C)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC)c2c(c1NC(=O)C1CCOC1)cc(cn2)NCc1ccc(c(c1)C)OC
• InChI: InChI=1S/C25H30N4O5/c1-5-29-22(25(31)33-4)21(28-24(30)17-8-9-34-14-17)19-11-18(13-27-23(19)29)26-12-16-6-7-20(32-3)15(2)10-16/h6-7,10-11,13,17,26H,5,8-9,12,14H2,1-4H3,(H,28,30)
• InChIKey: LLMVLZXYKXFOHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.247636
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.2902956
• LogD (pH = 7.4): 3.2986488
• Log P: 3.298816
• 摩尔折射率: 131.6578 cm^3
• 极化性: 49.248943 Å^3
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.93
• LOG S: -6.44
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 6