methyl 3-[2-(4-fluorophenyl)acetyl]-9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 385254
• 分子式: C26H29FN4O5
• 平均质量: 496.5306632
• 单一同位素质量: 496.21219827
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cc1ccc(F)cc1)CC2)OCCCc1cn(nc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2cnn(c2)C)cc(=O)n2c1CCN(CC2)C(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C26H29FN4O5/c1-29-17-19(16-28-29)4-3-13-36-22-15-24(33)31-12-11-30(10-9-21(31)25(22)26(34)35-2)23(32)14-18-5-7-20(27)8-6-18/h5-8,15-17H,3-4,9-14H2,1-2H3
• InChIKey: TXUPZHLUTVQYOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-(4-fluorophenyl)acetyl]-9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[2-(4-fluorophenyl)acetyl]-9-[3-(1-methylpyrazol-4-yl)propoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(4-fluorophenyl)acetyl]-9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6103528
• LogD (pH = 7.4): 1.6104747
• Log P: 1.6104763
• 摩尔折射率: 144.4213 cm^3
• 极化性: 49.561913 Å^3
• 极化表面积: 93.97 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: 7
• 质子供体: 0
• Log P: 3.21
• LOG S: -5.49
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 8