methyl 3-(5-methyl-1,2-oxazole-3-carbonyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 336809
• 分子式: C25H27N3O6
• 平均质量: 465.49838
• 单一同位素质量: 465.1899856
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1noc(c1)C)CC2)OCCCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(CC2)C(=O)c1noc(c1)C
• InChI: InChI=1S/C25H27N3O6/c1-17-15-19(26-34-17)24(30)27-11-10-20-23(25(31)32-2)21(16-22(29)28(20)13-12-27)33-14-6-9-18-7-4-3-5-8-18/h3-5,7-8,15-16H,6,9-14H2,1-2H3
• InChIKey: RKEPYKUXHJSSMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(5-methyl-1,2-oxazole-3-carbonyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(5-methyl-1,2-oxazole-3-carbonyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(5-methyl-3-isoxazolyl)carbonyl]-7-oxo-9-(3-phenylpropoxy)-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): 2.009706
• LogD (pH = 7.4): 2.009706
• Log P: 2.009706
• 摩尔折射率: 127.4698 cm^3
• 极化性: 47.01724 Å^3
• 极化表面积: 102.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.24
• LOG S: -5.07
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 7