methyl 5-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-3-(2-methoxyacetamido)-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 318766
• 分子式: C22H24N4O6
• 平均质量: 440.44916
• 单一同位素质量: 440.16958451
• SMILES: c1(c(c2c(n1C)ncc(c2)NCc1cc2c(OCCO2)cc1)NC(=O)COC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(NCc3ccc4c(c3)OCCO4)cnc2n(c1C(=O)OC)C
• InChI: InChI=1S/C22H24N4O6/c1-26-20(22(28)30-3)19(25-18(27)12-29-2)15-9-14(11-24-21(15)26)23-10-13-4-5-16-17(8-13)32-7-6-31-16/h4-5,8-9,11,23H,6-7,10,12H2,1-3H3,(H,25,27)
• InChIKey: GRIMFNSDPOVEOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-3-(2-methoxyacetamido)-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-3-(2-methoxyacetamido)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-3-[(methoxyacetyl)amino]-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 8
• 质子供体: 2
• Log P: 2.61
• LOG S: -5.39
• 极化表面积: 112.94 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.762453
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.7838509
• LogD (pH = 7.4): 1.7926295
• Log P: 1.7929242
• 摩尔折射率: 118.8199 cm^3
• 极化性: 44.52063 Å^3
• 极化表面积: 112.94 Å^2
• 可自由旋转的化学键: 8