methyl 5-[(1-benzofuran-2-ylmethyl)amino]-1-ethyl-3-(oxolane-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 392009
• 分子式: C25H26N4O5
• 平均质量: 462.49774
• 单一同位素质量: 462.19031995
• SMILES: c1(c(c2c(n1CC)ncc(c2)NCc1oc2c(c1)cccc2)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C2COCC2)c2c(n1CC)ncc(c2)NCc1cc2c(o1)cccc2
• InChI: InChI=1S/C25H26N4O5/c1-3-29-22(25(31)32-2)21(28-24(30)16-8-9-33-14-16)19-11-17(12-27-23(19)29)26-13-18-10-15-6-4-5-7-20(15)34-18/h4-7,10-12,16,26H,3,8-9,13-14H2,1-2H3,(H,28,30)
• InChIKey: RPTZSGORDQMTED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(1-benzofuran-2-ylmethyl)amino]-1-ethyl-3-(oxolane-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(1-benzofuran-2-ylmethyl)amino]-1-ethyl-3-(oxolane-3-amido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(1-benzofuran-2-ylmethyl)amino]-1-ethyl-3-[(tetrahydro-3-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.247628
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.015974
• LogD (pH = 7.4): 3.0220528
• Log P: 3.0221903
• 摩尔折射率: 128.872 cm^3
• 极化性: 49.327976 Å^3
• 极化表面积: 107.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 4.07
• LOG S: -6.37
• 极化表面积: 107.62 Å^2
• 可自由旋转的化学键: 6