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

• ChemBase编号: 314147
• 分子式: C26H28FN3O4
• 平均质量: 465.5166232
• 单一同位素质量: 465.20638461
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(F)cccc1)CC2)OCCCc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2cccnc2)cc(=O)n2c1CCN(CC2)Cc1ccccc1F
• InChI: InChI=1S/C26H28FN3O4/c1-33-26(32)25-22-10-12-29(18-20-8-2-3-9-21(20)27)13-14-30(22)24(31)16-23(25)34-15-5-7-19-6-4-11-28-17-19/h2-4,6,8-9,11,16-17H,5,7,10,12-15,18H2,1H3
• InChIKey: GTANVFFGICZJNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2-fluorophenyl)methyl]-7-oxo-9-[3-(pyridin-3-yl)propoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(2-fluorophenyl)methyl]-7-oxo-9-[3-(pyridin-3-yl)propoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(2-fluorobenzyl)-7-oxo-9-[3-(3-pyridinyl)propoxy]-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): 0.85329086
• LogD (pH = 7.4): 2.4812229
• Log P: 2.6281826
• 摩尔折射率: 128.9805 cm^3
• 极化性: 48.496735 Å^3
• 极化表面积: 71.97 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: 6
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.04
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 8