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

• ChemBase编号: 330535
• 分子式: C28H31N3O5
• 平均质量: 489.56284
• 单一同位素质量: 489.22637111
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1ccc(C(C)(C)C)cc1)CC2)OCc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(CC2)C(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C28H31N3O5/c1-28(2,3)21-9-7-20(8-10-21)26(33)30-13-11-22-25(27(34)35-4)23(16-24(32)31(22)15-14-30)36-18-19-6-5-12-29-17-19/h5-10,12,16-17H,11,13-15,18H2,1-4H3
• InChIKey: VBPRJFUUBJYYFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.594165
• LogD (pH = 7.4): 2.6530836
• Log P: 2.6539028
• 摩尔折射率: 138.4031 cm^3
• 极化性: 51.976093 Å^3
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.1
• LOG S: -5.45
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 6