methyl 5-{[(4-fluoro-3-methoxyphenyl)methyl]amino}-3-(furan-2-amido)-1-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 465893
• 分子式: C25H25FN4O6
• 平均质量: 496.4876032
• 单一同位素质量: 496.17581276
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NCc1cc(c(cc1)F)OC)NC(=O)c1occc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NCc1ccc(c(c1)OC)F)NC(=O)c1ccco1
• InChI: InChI=1S/C25H25FN4O6/c1-33-10-8-30-22(25(32)35-3)21(29-24(31)19-5-4-9-36-19)17-12-16(14-28-23(17)30)27-13-15-6-7-18(26)20(11-15)34-2/h4-7,9,11-12,14,27H,8,10,13H2,1-3H3,(H,29,31)
• InChIKey: XGNFQLFNDZTASD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(4-fluoro-3-methoxyphenyl)methyl]amino}-3-(furan-2-amido)-1-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(4-fluoro-3-methoxyphenyl)methyl]amino}-3-(furan-2-amido)-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(4-fluoro-3-methoxybenzyl)amino]-3-(2-furoylamino)-1-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.539461
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.2984128
• LogD (pH = 7.4): 3.3062572
• Log P: 3.3063893
• 摩尔折射率: 132.1936 cm^3
• 极化性: 48.87447 Å^3
• 极化表面积: 116.85 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: 8
• 质子供体: 2
• Log P: 3.48
• LOG S: -6.45
• 极化表面积: 116.85 Å^2
• 可自由旋转的化学键: 8