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

• ChemBase编号: 472567
• 分子式: C22H22FN3O4S
• 平均质量: 443.4911832
• 单一同位素质量: 443.13150542
• SMILES: c12c(c(cc(=O)n1CCN(Cc1nccs1)CC2)OCc1ccc(F)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccc(cc2)F)cc(=O)n2c1CCN(CC2)Cc1nccs1
• InChI: InChI=1S/C22H22FN3O4S/c1-29-22(28)21-17-6-8-25(13-19-24-7-11-31-19)9-10-26(17)20(27)12-18(21)30-14-15-2-4-16(23)5-3-15/h2-5,7,11-12H,6,8-10,13-14H2,1H3
• InChIKey: PECCLOCPDUJUPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[(4-fluorophenyl)methoxy]-7-oxo-3-(1,3-thiazol-2-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-[(4-fluorophenyl)methoxy]-7-oxo-3-(1,3-thiazol-2-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-[(4-fluorobenzyl)oxy]-7-oxo-3-(1,3-thiazol-2-ylmethyl)-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): 1.0911658
• LogD (pH = 7.4): 1.819749
• Log P: 1.8445846
• 摩尔折射率: 116.3168 cm^3
• 极化性: 43.634335 Å^3
• 极化表面积: 71.97 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: 6
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.09
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6