methyl 3-[(3-hydroxy-4-methoxyphenyl)methyl]-9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 345446
• 分子式: C26H32N4O6
• 平均质量: 496.55548
• 单一同位素质量: 496.23218476
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(c(cc1)OC)O)OCCCc1cn(nc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2cnn(c2)C)cc(=O)n2c1CCN(CC2)Cc1ccc(c(c1)O)OC
• InChI: InChI=1S/C26H32N4O6/c1-28-16-19(15-27-28)5-4-12-36-23-14-24(32)30-11-10-29(9-8-20(30)25(23)26(33)35-3)17-18-6-7-22(34-2)21(31)13-18/h6-7,13-16,31H,4-5,8-12,17H2,1-3H3
• InChIKey: NXZUSNWEYKCZNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3-hydroxy-4-methoxyphenyl)methyl]-9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(3-hydroxy-4-methoxyphenyl)methyl]-9-[3-(1-methylpyrazol-4-yl)propoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(3-hydroxy-4-methoxybenzyl)-9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• Acid pKa: 9.852532
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.22272925
• LogD (pH = 7.4): 1.5401572
• Log P: 1.6697767
• 摩尔折射率: 148.2685 cm^3
• 极化性: 51.45503 Å^3
• 极化表面积: 106.36 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: 1.78
• LOG S: -4.33
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 8