methyl 9-(cyclopentyloxy)-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: 672077
• 分子式: C20H23N3O5S
• 平均质量: 417.47872
• 单一同位素质量: 417.13584185
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1ncsc1)CC2)OC1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(CC2)C(=O)c1cscn1
• InChI: InChI=1S/C20H23N3O5S/c1-27-20(26)18-15-6-7-22(19(25)14-11-29-12-21-14)8-9-23(15)17(24)10-16(18)28-13-4-2-3-5-13/h10-13H,2-9H2,1H3
• InChIKey: ZMKRHMTVPOQIFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(cyclopentyloxy)-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-(cyclopentyloxy)-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-(cyclopentyloxy)-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): 1.0013905
• LogD (pH = 7.4): 1.0013908
• Log P: 1.0013908
• 摩尔折射率: 108.5311 cm^3
• 极化性: 40.550247 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: 1.2
• LOG S: -2.74
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 4