methyl 3-(2-methoxyacetamido)-5-{[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]amino}-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 386275
• 分子式: C23H26N4O5
• 平均质量: 438.47634
• 单一同位素质量: 438.19031995
• SMILES: c1(c(c2c(n1C)ncc(c2)NC/C=C/c1c(OC)cccc1)NC(=O)COC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(NC/C=C/c3ccccc3OC)cnc2n(c1C(=O)OC)C
• InChI: InChI=1S/C23H26N4O5/c1-27-21(23(29)32-4)20(26-19(28)14-30-2)17-12-16(13-25-22(17)27)24-11-7-9-15-8-5-6-10-18(15)31-3/h5-10,12-13,24H,11,14H2,1-4H3,(H,26,28)/b9-7+
• InChIKey: JYAHBJWWDDCULE-VQHVLOKHSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-methoxyacetamido)-5-{[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]amino}-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(2-methoxyacetamido)-5-{[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]amino}-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(methoxyacetyl)amino]-5-{[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]amino}-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.762454
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.7220485
• LogD (pH = 7.4): 2.7317295
• Log P: 2.732036
• 摩尔折射率: 124.6443 cm^3
• 极化性: 46.20329 Å^3
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.52
• LOG S: -6.07
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 7