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

• ChemBase编号: 531402
• 分子式: C30H31N5O5
• 平均质量: 541.59764
• 单一同位素质量: 541.23251912
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NCc1ccc(NC(=O)C)cc1)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC2CCCO2)c2c(c1NC(=O)c1ccccc1)cc(cn2)NCc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C30H31N5O5/c1-19(36)33-22-12-10-20(11-13-22)16-31-23-15-25-26(34-29(37)21-7-4-3-5-8-21)27(30(38)39-2)35(28(25)32-17-23)18-24-9-6-14-40-24/h3-5,7-8,10-13,15,17,24,31H,6,9,14,16,18H2,1-2H3,(H,33,36)(H,34,37)
• InChIKey: VZCAEXPFVBOLDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-benzamido-5-{[(4-acetamidophenyl)methyl]amino}-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-benzamido-5-{[(4-acetamidophenyl)methyl]amino}-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-{[4-(acetylamino)benzyl]amino}-3-(benzoylamino)-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 13.896568
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.9564157
• LogD (pH = 7.4): 3.9642854
• Log P: 3.964387
• 摩尔折射率: 155.1973 cm^3
• 极化性: 57.56405 Å^3
• 极化表面积: 123.58 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: 3
• Log P: 3.78
• LOG S: -8.21
• 极化表面积: 123.58 Å^2
• 可自由旋转的化学键: 9