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

• ChemBase编号: 637872
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C#CC)CC2)OC(C)C)C(=O)OC
• Canonical SMILES: CC#CC(=O)N1CCn2c(CC1)c(C(=O)OC)c(cc2=O)OC(C)C
• InChI: InChI=1S/C18H22N2O5/c1-5-6-15(21)19-8-7-13-17(18(23)24-4)14(25-12(2)3)11-16(22)20(13)10-9-19/h11-12H,7-10H2,1-4H3
• InChIKey: APQMJHWQZVCISN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(but-2-ynoyl)-7-oxo-9-(propan-2-yloxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(but-2-ynoyl)-9-isopropoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(2-butynoyl)-9-isopropoxy-7-oxo-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.76299995
• LogD (pH = 7.4): 0.76299995
• Log P: 0.763
• 摩尔折射率: 94.4195 cm^3
• 极化性: 34.789566 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.59
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 3