methyl 1-(2-methoxyethyl)-5-[(naphthalen-1-ylmethyl)amino]-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 494564
• 分子式: C32H32N4O4
• 平均质量: 536.62088
• 单一同位素质量: 536.24235552
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NCc1c2c(ccc1)cccc2)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NCc1cccc2c1cccc2)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C32H32N4O4/c1-39-18-17-36-30(32(38)40-2)29(35-28(37)16-15-22-9-4-3-5-10-22)27-19-25(21-34-31(27)36)33-20-24-13-8-12-23-11-6-7-14-26(23)24/h3-14,19,21,33H,15-18,20H2,1-2H3,(H,35,37)
• InChIKey: KUKZQTIJXUUFEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(2-methoxyethyl)-5-[(naphthalen-1-ylmethyl)amino]-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-(2-methoxyethyl)-5-[(naphthalen-1-ylmethyl)amino]-3-(3-phenylpropanamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-(2-methoxyethyl)-5-[(1-naphthylmethyl)amino]-3-[(3-phenylpropanoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.374089
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.667307
• LogD (pH = 7.4): 5.675177
• Log P: 5.675323
• 摩尔折射率: 158.2257 cm^3
• 极化性: 60.94859 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 6.09
• LOG S: -8.87
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 10