methyl 3-(furan-2-amido)-5-[(3-hydroxybutyl)amino]-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 350697
• 分子式: C23H30N4O5
• 平均质量: 442.5081
• 单一同位素质量: 442.22162008
• SMILES: c1(n(c2c(c1NC(=O)c1occc1)cc(cn2)NCCC(O)C)CCC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCC(C)C)c2c(c1NC(=O)c1ccco1)cc(cn2)NCCC(O)C
• InChI: InChI=1S/C23H30N4O5/c1-14(2)8-10-27-20(23(30)31-4)19(26-22(29)18-6-5-11-32-18)17-12-16(13-25-21(17)27)24-9-7-15(3)28/h5-6,11-15,24,28H,7-10H2,1-4H3,(H,26,29)
• InChIKey: BORXPSHUIYMEMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(furan-2-amido)-5-[(3-hydroxybutyl)amino]-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(furan-2-amido)-5-[(3-hydroxybutyl)amino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(2-furoylamino)-5-[(3-hydroxybutyl)amino]-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.551437
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.0292022
• LogD (pH = 7.4): 3.041028
• Log P: 3.041212
• 摩尔折射率: 123.8566 cm^3
• 极化性: 46.171707 Å^3
• 极化表面积: 118.62 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 4.14
• LOG S: -6.15
• 极化表面积: 118.62 Å^2
• 可自由旋转的化学键: 9