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

• ChemBase编号: 423972
• 分子式: C21H23N3O7S
• 平均质量: 461.48822
• 单一同位素质量: 461.12567109
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CN1C(=O)OCC1)CC2)OCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cccs2)cc(=O)n2c1CCN(CC2)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C21H23N3O7S/c1-29-20(27)19-15-4-5-22(18(26)12-23-8-9-30-21(23)28)6-7-24(15)17(25)11-16(19)31-13-14-3-2-10-32-14/h2-3,10-11H,4-9,12-13H2,1H3
• InChIKey: ZUYMTIFFCZRTDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-3-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-9-(thiophen-2-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-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-9-(thiophen-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-3-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-9-(2-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: 18.371908
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.04861503
• LogD (pH = 7.4): -0.04861503
• Log P: -0.04861503
• 摩尔折射率: 115.4683 cm^3
• 极化性: 43.60865 Å^3
• 极化表面积: 105.69 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: 7
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.46
• 极化表面积: 107.38 Å^2
• 可自由旋转的化学键: 6