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

• ChemBase编号: 533351
• 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)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C28H31N3O5/c1-28(2,3)20-10-8-19(9-11-20)26(33)30-14-12-22-25(27(34)35-4)23(17-24(32)31(22)16-15-30)36-18-21-7-5-6-13-29-21/h5-11,13,17H,12,14-16,18H2,1-4H3
• InChIKey: HHLMAQNYQAPWTR-UHFFFAOYSA-N

名称和登记号

名称

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

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 3.1
• LOG S: -5.84
• 极化表面积: 90.73 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7275004
• LogD (pH = 7.4): 2.7352746
• Log P: 2.7353747
• 摩尔折射率: 137.8809 cm^3
• 极化性: 51.977215 Å^3
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 7