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

• ChemBase编号: 441051
• 分子式: C22H23FN4O4
• 平均质量: 426.4408232
• 单一同位素质量: 426.17033346
• SMILES: c12c(c(cc(=O)n1CCN(Cc1n[nH]cc1)CC2)OCc1ccc(F)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccc(cc2)F)cc(=O)n2c1CCN(CC2)Cc1n[nH]cc1
• InChI: InChI=1S/C22H23FN4O4/c1-30-22(29)21-18-7-9-26(13-17-6-8-24-25-17)10-11-27(18)20(28)12-19(21)31-14-15-2-4-16(23)5-3-15/h2-6,8,12H,7,9-11,13-14H2,1H3,(H,24,25)
• InChIKey: HLZKYSXFLHVBIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[(4-fluorophenyl)methoxy]-7-oxo-3-(1H-pyrazol-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-[(4-fluorophenyl)methoxy]-7-oxo-3-(1H-pyrazol-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-[(4-fluorobenzyl)oxy]-7-oxo-3-(1H-pyrazol-3-ylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• LogD (pH = 7.4): 1.469798
• Log P: 1.4982811
• 摩尔折射率: 114.9466 cm^3
• 极化性: 42.64028 Å^3
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.190957
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6937867

Provided by Chembridge

• Log P: 2.25
• LOG S: -3.54
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1