methyl 7-oxo-9-(propan-2-yloxy)-3-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 486905
• 分子式: C25H28N4O5
• 平均质量: 464.51362
• 单一同位素质量: 464.20597002
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1cc(Cn3nccc3)ccc1)CC2)OC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC(C)C)cc(=O)n2c1CCN(CC2)C(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C25H28N4O5/c1-17(2)34-21-15-22(30)29-13-12-27(11-8-20(29)23(21)25(32)33-3)24(31)19-7-4-6-18(14-19)16-28-10-5-9-26-28/h4-7,9-10,14-15,17H,8,11-13,16H2,1-3H3
• InChIKey: DMQAOZMSUPXCJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-9-(propan-2-yloxy)-3-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-isopropoxy-7-oxo-3-[3-(pyrazol-1-ylmethyl)benzoyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-isopropoxy-7-oxo-3-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-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): 1.5276388
• LogD (pH = 7.4): 1.5277605
• Log P: 1.527762
• 摩尔折射率: 139.9649 cm^3
• 极化性: 47.872498 Å^3
• 极化表面积: 93.97 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: 7
• 质子供体: 0
• Log P: 1.72
• LOG S: -4.2
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 5