methyl 7-oxo-9-(propan-2-yloxy)-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 571149
• 分子式: C22H27N3O6
• 平均质量: 429.46628
• 单一同位素质量: 429.1899856
• SMILES: c1(noc2c1CCCC2)C(=O)N1CCc2c(c(cc(=O)n2CC1)OC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC(C)C)cc(=O)n2c1CCN(CC2)C(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C22H27N3O6/c1-13(2)30-17-12-18(26)25-11-10-24(9-8-15(25)19(17)22(28)29-3)21(27)20-14-6-4-5-7-16(14)31-23-20/h12-13H,4-11H2,1-3H3
• InChIKey: RSPPPEZRHWSZBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-9-(propan-2-yloxy)-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-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-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-isopropoxy-7-oxo-3-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-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): 1.3421725
• LogD (pH = 7.4): 1.3421725
• Log P: 1.3421725
• 摩尔折射率: 115.0326 cm^3
• 极化性: 42.272617 Å^3
• 极化表面积: 102.18 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: 7
• 质子供体: 0
• Log P: 1.45
• LOG S: -3.19
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 3