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

• ChemBase编号: 737372
• 分子式: C24H26FN5O5
• 平均质量: 483.4921432
• 单一同位素质量: 483.19179718
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCn1ncnc1)CC2)OCCc1c(F)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccc2F)cc(=O)n2c1CCN(CC2)C(=O)CCn1cncn1
• InChI: InChI=1S/C24H26FN5O5/c1-34-24(33)23-19-6-9-28(21(31)7-10-29-16-26-15-27-29)11-12-30(19)22(32)14-20(23)35-13-8-17-4-2-3-5-18(17)25/h2-5,14-16H,6-13H2,1H3
• InChIKey: NJANFNRYUFPJGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[2-(2-fluorophenyl)ethoxy]-7-oxo-3-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-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]-7-oxo-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-[2-(2-fluorophenyl)ethoxy]-7-oxo-3-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-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): 0.55639267
• LogD (pH = 7.4): 0.55663264
• Log P: 0.55663574
• 摩尔折射率: 138.4708 cm^3
• 极化性: 46.973885 Å^3
• 极化表面积: 106.86 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.73
• 极化表面积: 108.55 Å^2
• 可自由旋转的化学键: 8