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

• ChemBase编号: 733868
• 分子式: C25H32N2O7
• 平均质量: 472.53078
• 单一同位素质量: 472.22095137
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(c(cc1)OC)O)OCC1OCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CCCCO2)cc(=O)n2c1CCN(CC2)Cc1ccc(c(c1)O)OC
• InChI: InChI=1S/C25H32N2O7/c1-31-21-7-6-17(13-20(21)28)15-26-9-8-19-24(25(30)32-2)22(14-23(29)27(19)11-10-26)34-16-18-5-3-4-12-33-18/h6-7,13-14,18,28H,3-5,8-12,15-16H2,1-2H3
• InChIKey: XFURMDUNHWXUOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3-hydroxy-4-methoxyphenyl)methyl]-9-(oxan-2-ylmethoxy)-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-(oxan-2-ylmethoxy)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(3-hydroxy-4-methoxybenzyl)-7-oxo-9-(tetrahydro-2H-pyran-2-ylmethoxy)-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): 0.20044746
• LogD (pH = 7.4): 1.5177534
• Log P: 1.6473713
• 摩尔折射率: 128.2522 cm^3
• 极化性: 48.863083 Å^3
• 极化表面积: 97.77 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: 8
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.3
• 极化表面积: 99.46 Å^2
• 可自由旋转的化学键: 6