methyl 3-benzamido-5-{[(4-methoxyphenyl)methyl]amino}-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 533346
• 分子式: C29H30N4O5
• 平均质量: 514.5723
• 单一同位素质量: 514.22162008
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NCc1ccc(cc1)OC)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)CNc1cnc2c(c1)c(NC(=O)c1ccccc1)c(n2CC1CCCO1)C(=O)OC
• InChI: InChI=1S/C29H30N4O5/c1-36-22-12-10-19(11-13-22)16-30-21-15-24-25(32-28(34)20-7-4-3-5-8-20)26(29(35)37-2)33(27(24)31-17-21)18-23-9-6-14-38-23/h3-5,7-8,10-13,15,17,23,30H,6,9,14,16,18H2,1-2H3,(H,32,34)
• InChIKey: YDTVNZDPICNZDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-benzamido-5-{[(4-methoxyphenyl)methyl]amino}-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-benzamido-5-{[(4-methoxyphenyl)methyl]amino}-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(benzoylamino)-5-[(4-methoxybenzyl)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: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.561034
• LogD (pH = 7.4): 4.568904
• Log P: 4.5690055
• 摩尔折射率: 146.7975 cm^3
• 极化性: 55.19685 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: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 4.68
• LOG S: -7.6
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 8