methyl 3-[2-(2H-indazol-2-yl)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: 493872
• 分子式: C26H25N5O5
• 平均质量: 487.5072
• 单一同位素质量: 487.18556893
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cn1nc3c(c1)cccc3)CC2)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)Cn1cc2c(n1)cccc2
• InChI: InChI=1S/C26H25N5O5/c1-35-26(34)25-21-9-11-29(24(33)16-30-15-18-6-2-3-8-20(18)28-30)12-13-31(21)23(32)14-22(25)36-17-19-7-4-5-10-27-19/h2-8,10,14-15H,9,11-13,16-17H2,1H3
• InChIKey: QLVNFWVIESJLAI-UHFFFAOYSA-N

名称和登记号

名称

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

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8060166
• LogD (pH = 7.4): 0.81380576
• Log P: 0.813906
• 摩尔折射率: 143.025 cm^3
• 极化性: 51.068874 Å^3
• 极化表面积: 106.86 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: 8
• 质子供体: 0
• Log P: 1.68
• LOG S: -4.35
• 极化表面积: 108.55 Å^2
• 可自由旋转的化学键: 6