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

• ChemBase编号: 636987
• 分子式: C23H23N3O5S2
• 平均质量: 485.57582
• 单一同位素质量: 485.10791285
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CSc1ccncc1)CC2)OCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cscc2)cc(=O)n2c1CCN(CC2)C(=O)CSc1ccncc1
• InChI: InChI=1S/C23H23N3O5S2/c1-30-23(29)22-18-4-8-25(21(28)15-33-17-2-6-24-7-3-17)9-10-26(18)20(27)12-19(22)31-13-16-5-11-32-14-16/h2-3,5-7,11-12,14H,4,8-10,13,15H2,1H3
• InChIKey: WFHTVPQTSJLNON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-3-[2-(pyridin-4-ylsulfanyl)acetyl]-9-(thiophen-3-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-3-[2-(pyridin-4-ylsulfanyl)acetyl]-9-(thiophen-3-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-3-[(4-pyridinylthio)acetyl]-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

• Acid pKa: 18.831388
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9246339
• LogD (pH = 7.4): 1.0250833
• Log P: 1.0265722
• 摩尔折射率: 128.5779 cm^3
• 极化性: 48.50922 Å^3
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.88
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 7