methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-3-(3-fluorobenzoyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 452176
• 分子式: C27H25FN2O5
• 平均质量: 476.4962032
• 单一同位素质量: 476.17475013
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1cc(F)ccc1)CC2)OC1Cc2c(C1)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2Cc3c(C2)cccc3)cc(=O)n2c1CCN(CC2)C(=O)c1cccc(c1)F
• InChI: InChI=1S/C27H25FN2O5/c1-34-27(33)25-22-9-10-29(26(32)19-7-4-8-20(28)13-19)11-12-30(22)24(31)16-23(25)35-21-14-17-5-2-3-6-18(17)15-21/h2-8,13,16,21H,9-12,14-15H2,1H3
• InChIKey: JPFJIHXLIMTUEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-3-(3-fluorobenzoyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-3-(3-fluorobenzoyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-3-(3-fluorobenzoyl)-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

Provided by Chembridge

• Log P: 3.2
• LOG S: -5.39
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 129.8453 cm^3
• 极化性: 48.08862 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8575377
• LogD (pH = 7.4): 2.8575377
• Log P: 2.8575377