methyl 3-[2-(4-methylphenoxy)acetyl]-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 504100
• 分子式: C26H27N3O6
• 平均质量: 477.50908
• 单一同位素质量: 477.1899856
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)COc1ccc(cc1)C)CC2)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)COc1ccc(cc1)C
• InChI: InChI=1S/C26H27N3O6/c1-18-6-8-20(9-7-18)34-17-24(31)28-12-10-21-25(26(32)33-2)22(15-23(30)29(21)14-13-28)35-16-19-5-3-4-11-27-19/h3-9,11,15H,10,12-14,16-17H2,1-2H3
• InChIKey: ZQTZNAIQFFZFCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-(4-methylphenoxy)acetyl]-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[2-(4-methylphenoxy)acetyl]-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(4-methylphenoxy)acetyl]-7-oxo-9-(2-pyridinylmethoxy)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• Acid pKa: 16.571236
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3585948
• LogD (pH = 7.4): 1.3663689
• Log P: 1.366469
• 摩尔折射率: 129.5478 cm^3
• 极化性: 49.217213 Å^3
• 极化表面积: 98.27 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.25
• LOG S: -4.06
• 极化表面积: 99.96 Å^2
• 可自由旋转的化学键: 7