methyl 3-(2-methoxyacetamido)-5-{[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]amino}-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 447712
• 分子式: C27H34N4O5
• 平均质量: 494.58266
• 单一同位素质量: 494.25292021
• SMILES: c1(n(c2c(c1NC(=O)COC)cc(cn2)NC/C=C/c1ccc(cc1)OC)CCC(C)C)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(NC/C=C/c3ccc(cc3)OC)cnc2n(c1C(=O)OC)CCC(C)C
• InChI: InChI=1S/C27H34N4O5/c1-18(2)12-14-31-25(27(33)36-5)24(30-23(32)17-34-3)22-15-20(16-29-26(22)31)28-13-6-7-19-8-10-21(35-4)11-9-19/h6-11,15-16,18,28H,12-14,17H2,1-5H3,(H,30,32)/b7-6+
• InChIKey: VGYAWJMTHOMCKX-VOTSOKGWSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-methoxyacetamido)-5-{[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]amino}-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(2-methoxyacetamido)-5-{[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]amino}-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(methoxyacetyl)amino]-5-{[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]amino}-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.7598715
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.333672
• LogD (pH = 7.4): 4.3426557
• Log P: 4.342954
• 摩尔折射率: 143.0665 cm^3
• 极化性: 53.556046 Å^3
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 5.51
• LOG S: -7.05
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 9