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

• ChemBase编号: 371814
• 分子式: C23H23FN2O4S
• 平均质量: 442.5031232
• 单一同位素质量: 442.13625645
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(F)cccc1)CC2)OCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccsc2)cc(=O)n2c1CCN(CC2)Cc1ccccc1F
• InChI: InChI=1S/C23H23FN2O4S/c1-29-23(28)22-19-6-8-25(13-17-4-2-3-5-18(17)24)9-10-26(19)21(27)12-20(22)30-14-16-7-11-31-15-16/h2-5,7,11-12,15H,6,8-10,13-14H2,1H3
• InChIKey: LJGMQISAINZWEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2-fluorophenyl)methyl]-7-oxo-9-(thiophen-3-ylmethoxy)-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-(thiophen-3-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(2-fluorobenzyl)-7-oxo-9-(3-thienylmethoxy)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3974586
• LogD (pH = 7.4): 2.7515714
• Log P: 2.8930674
• 摩尔折射率: 118.8872 cm^3
• 极化性: 44.470947 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.8
• LOG S: -3.85
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6