methyl 5-[(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]-3-acetamido-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 319258
• 分子式: C25H28N4O5
• 平均质量: 464.51362
• 单一同位素质量: 464.20597002
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NCc1cc3c(OCC3)cc1)cn2)CC1OCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC2CCCO2)c2c(c1NC(=O)C)cc(cn2)NCc1ccc2c(c1)CCO2
• InChI: InChI=1S/C25H28N4O5/c1-15(30)28-22-20-11-18(26-12-16-5-6-21-17(10-16)7-9-34-21)13-27-24(20)29(23(22)25(31)32-2)14-19-4-3-8-33-19/h5-6,10-11,13,19,26H,3-4,7-9,12,14H2,1-2H3,(H,28,30)
• InChIKey: MBUKKWCMEWXKBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]-3-acetamido-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]-3-acetamido-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-5-[(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 2.7466836
• LogD (pH = 7.4): 2.7545817
• Log P: 2.7547195
• 摩尔折射率: 129.4366 cm^3
• 极化性: 48.524487 Å^3
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 11.465218
• 质子受体: 6

Provided by Chembridge

• 质子供体: 2
• Log P: 3.33
• LOG S: -6.69
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7