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

• ChemBase编号: 496106
• 分子式: C28H34N4O4
• 平均质量: 490.59396
• 单一同位素质量: 490.25800559
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NC1CCCCCC1)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC2CCCO2)c2c(c1NC(=O)c1ccccc1)cc(cn2)NC1CCCCCC1
• InChI: InChI=1S/C28H34N4O4/c1-35-28(34)25-24(31-27(33)19-10-5-4-6-11-19)23-16-21(30-20-12-7-2-3-8-13-20)17-29-26(23)32(25)18-22-14-9-15-36-22/h4-6,10-11,16-17,20,22,30H,2-3,7-9,12-15,18H2,1H3,(H,31,33)
• InChIKey: OYHDXJWLTIGSFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.082404
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.23634
• LogD (pH = 7.4): 5.2459188
• Log P: 5.2460427
• 摩尔折射率: 141.3369 cm^3
• 极化性: 53.406563 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 5.91
• LOG S: -7.92
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7