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

• ChemBase编号: 360013
• 分子式: C22H18F2N4O4
• 平均质量: 440.3995264
• 单一同位素质量: 440.12961152
• SMILES: c1(c(c2c(n1C)ncc(c2)NCc1c(c(F)ccc1)F)NC(=O)c1occc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(C)c2c(c1NC(=O)c1ccco1)cc(cn2)NCc1cccc(c1F)F
• InChI: InChI=1S/C22H18F2N4O4/c1-28-19(22(30)31-2)18(27-21(29)16-7-4-8-32-16)14-9-13(11-26-20(14)28)25-10-12-5-3-6-15(23)17(12)24/h3-9,11,25H,10H2,1-2H3,(H,27,29)
• InChIKey: XZTDNCUUSOYLFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.568203
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6450734
• LogD (pH = 7.4): 3.653599
• Log P: 3.6537383
• 摩尔折射率: 114.9033 cm^3
• 极化性: 41.67942 Å^3
• 极化表面积: 98.39 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: 6
• 质子供体: 2
• Log P: 3.91
• LOG S: -7.58
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 6