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

• ChemBase编号: 595323
• 分子式: C30H30N4O6
• 平均质量: 542.5824
• 单一同位素质量: 542.2165347
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NCc1cc2c(OCCO2)cc1)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC2CCCO2)c2c(c1NC(=O)c1ccccc1)cc(cn2)NCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C30H30N4O6/c1-37-30(36)27-26(33-29(35)20-6-3-2-4-7-20)23-15-21(17-32-28(23)34(27)18-22-8-5-11-38-22)31-16-19-9-10-24-25(14-19)40-13-12-39-24/h2-4,6-7,9-10,14-15,17,22,31H,5,8,11-13,16,18H2,1H3,(H,33,35)
• InChIKey: YUEAIOQYCOSGRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-benzamido-5-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-benzamido-5-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(benzoylamino)-5-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.082287
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 4.231848
• LogD (pH = 7.4): 4.239708
• Log P: 4.239809
• 摩尔折射率: 151.2917 cm^3
• 极化性: 57.001163 Å^3
• 极化表面积: 112.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 4.69
• LOG S: -7.86
• 极化表面积: 112.94 Å^2
• 可自由旋转的化学键: 8