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

• ChemBase编号: 615483
• 分子式: C29H30N4O4
• 平均质量: 498.5729
• 单一同位素质量: 498.22670546
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NCCc1ccccc1)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC2CCCO2)c2c(c1NC(=O)c1ccccc1)cc(cn2)NCCc1ccccc1
• InChI: InChI=1S/C29H30N4O4/c1-36-29(35)26-25(32-28(34)21-11-6-3-7-12-21)24-17-22(30-15-14-20-9-4-2-5-10-20)18-31-27(24)33(26)19-23-13-8-16-37-23/h2-7,9-12,17-18,23,30H,8,13-16,19H2,1H3,(H,32,34)
• InChIKey: BLDVEKZWYHMRTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.082696
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.0041814
• LogD (pH = 7.4): 5.0151954
• Log P: 5.015338
• 摩尔折射率: 145.0893 cm^3
• 极化性: 54.44265 Å^3
• 极化表面积: 94.48 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: 6
• 质子供体: 2
• Log P: 5.41
• LOG S: -8.14
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 9