methyl 3-[2-(2-methoxyphenoxy)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: 394569
• 分子式: C26H27N3O7
• 平均质量: 493.50848
• 单一同位素质量: 493.18490022
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)COc1c(OC)cccc1)CC2)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)COc1ccccc1OC
• InChI: InChI=1S/C26H27N3O7/c1-33-20-8-3-4-9-21(20)36-17-24(31)28-12-10-19-25(26(32)34-2)22(15-23(30)29(19)14-13-28)35-16-18-7-5-6-11-27-18/h3-9,11,15H,10,12-14,16-17H2,1-2H3
• InChIKey: YVDFOJDWALKABA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-(2-methoxyphenoxy)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-(2-methoxyphenoxy)acetyl]-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(2-methoxyphenoxy)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: 16.5668
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.6875021
• LogD (pH = 7.4): 0.69527626
• Log P: 0.69537634
• 摩尔折射率: 130.9698 cm^3
• 极化性: 49.999172 Å^3
• 极化表面积: 107.5 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.49
• LOG S: -3.22
• 极化表面积: 109.19 Å^2
• 可自由旋转的化学键: 7