methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-7-oxo-3-(1,3-thiazole-4-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 337553
• 分子式: C24H23N3O5S
• 平均质量: 465.52152
• 单一同位素质量: 465.13584185
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1ncsc1)CC2)OC1Cc2c(C1)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2Cc3c(C2)cccc3)cc(=O)n2c1CCN(CC2)C(=O)c1cscn1
• InChI: InChI=1S/C24H23N3O5S/c1-31-24(30)22-19-6-7-26(23(29)18-13-33-14-25-18)8-9-27(19)21(28)12-20(22)32-17-10-15-4-2-3-5-16(15)11-17/h2-5,12-14,17H,6-11H2,1H3
• InChIKey: WTKXEJRDRILKAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-7-oxo-3-(1,3-thiazole-4-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-7-oxo-3-(1,3-thiazole-4-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-7-oxo-3-(1,3-thiazol-4-ylcarbonyl)-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): 1.7594784
• LogD (pH = 7.4): 1.7594789
• Log P: 1.7594789
• 摩尔折射率: 124.4653 cm^3
• 极化性: 46.25357 Å^3
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.98
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 4