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

• ChemBase编号: 631698
• 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)NCc1c(OC)cccc1)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: COc1ccccc1CNc1cnc2c(c1)c(NC(=O)c1ccccc1)c(n2CC1CCCO1)C(=O)OC
• InChI: InChI=1S/C29H30N4O5/c1-36-24-13-7-6-11-20(24)16-30-21-15-23-25(32-28(34)19-9-4-3-5-10-19)26(29(35)37-2)33(27(23)31-17-21)18-22-12-8-14-38-22/h3-7,9-11,13,15,17,22,30H,8,12,14,16,18H2,1-2H3,(H,32,34)
• InChIKey: QVOMXMDTPNTYCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-benzamido-5-{[(2-methoxyphenyl)methyl]amino}-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-benzamido-5-{[(2-methoxyphenyl)methyl]amino}-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(benzoylamino)-5-[(2-methoxybenzyl)amino]-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.082278
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.5613036
• LogD (pH = 7.4): 4.5689073
• Log P: 4.5690055
• 摩尔折射率: 146.7975 cm^3
• 极化性: 55.19709 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: -7.75
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 8