methyl 3-acetamido-5-({[5-(hydroxymethyl)furan-2-yl]methyl}amino)-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 429441
• 分子式: C18H20N4O5
• 平均质量: 372.3752
• 单一同位素质量: 372.14336976
• SMILES: c1(c(c2c(n1C)ncc(c2)NCc1oc(cc1)CO)NC(=O)C)C(=O)OC
• Canonical SMILES: OCc1ccc(o1)CNc1cnc2c(c1)c(NC(=O)C)c(n2C)C(=O)OC
• InChI: InChI=1S/C18H20N4O5/c1-10(24)21-15-14-6-11(19-8-12-4-5-13(9-23)27-12)7-20-17(14)22(2)16(15)18(25)26-3/h4-7,19,23H,8-9H2,1-3H3,(H,21,24)
• InChIKey: CXSVMPCTGPMLRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-acetamido-5-({[5-(hydroxymethyl)furan-2-yl]methyl}amino)-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-acetamido-5-({[5-(hydroxymethyl)furan-2-yl]methyl}amino)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-5-({[5-(hydroxymethyl)-2-furyl]methyl}amino)-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.468107
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.6601482
• LogD (pH = 7.4): 0.6666913
• Log P: 0.6668112
• 摩尔折射率: 100.4934 cm^3
• 极化性: 37.014774 Å^3
• 极化表面积: 118.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 1.17
• LOG S: -4.75
• 极化表面积: 118.62 Å^2
• 可自由旋转的化学键: 6