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

• ChemBase编号: 605254
• 分子式: C25H25FN4O5
• 平均质量: 480.4882032
• 单一同位素质量: 480.18089814
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1ncc(nc1)C)CC2)OCCc1c(F)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccc2F)cc(=O)n2c1CCN(CC2)C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C25H25FN4O5/c1-16-14-28-19(15-27-16)24(32)29-9-7-20-23(25(33)34-2)21(13-22(31)30(20)11-10-29)35-12-8-17-5-3-4-6-18(17)26/h3-6,13-15H,7-12H2,1-2H3
• InChIKey: SRRQEJUWPKXZKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[2-(2-fluorophenyl)ethoxy]-3-(5-methylpyrazine-2-carbonyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-[2-(2-fluorophenyl)ethoxy]-3-(5-methylpyrazine-2-carbonyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-[2-(2-fluorophenyl)ethoxy]-3-[(5-methyl-2-pyrazinyl)carbonyl]-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8397563
• LogD (pH = 7.4): 0.8397578
• Log P: 0.8397578
• 摩尔折射率: 126.7712 cm^3
• 极化性: 47.099953 Å^3
• 极化表面积: 101.93 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: 1.68
• LOG S: -4.94
• 极化表面积: 103.62 Å^2
• 可自由旋转的化学键: 6