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

• ChemBase编号: 500943
• 分子式: C29H28N4O6
• 平均质量: 528.55582
• 单一同位素质量: 528.20088464
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NCc1cc2c(OCO2)cc1)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC2CCCO2)c2c(c1NC(=O)c1ccccc1)cc(cn2)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H28N4O6/c1-36-29(35)26-25(32-28(34)19-6-3-2-4-7-19)22-13-20(15-31-27(22)33(26)16-21-8-5-11-37-21)30-14-18-9-10-23-24(12-18)39-17-38-23/h2-4,6-7,9-10,12-13,15,21,30H,5,8,11,14,16-17H2,1H3,(H,32,34)
• InChIKey: QWWBKCOZFIFURX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-benzamido-5-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-benzamido-5-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(1,3-benzodioxol-5-ylmethyl)amino]-3-(benzoylamino)-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): 4.341949
• LogD (pH = 7.4): 4.3498087
• Log P: 4.3499103
• 摩尔折射率: 146.1012 cm^3
• 极化性: 55.16109 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: 4.33
• LOG S: -7.2
• 极化表面积: 112.94 Å^2
• 可自由旋转的化学键: 8