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

• ChemBase编号: 539399
• 分子式: C26H26N4O4S
• 平均质量: 490.57404
• 单一同位素质量: 490.16747633
• SMILES: c12c(c(cc(=O)n1CCN(Cc1nc3c(nc1C)cccc3)CC2)OCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cccs2)cc(=O)n2c1CCN(CC2)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C26H26N4O4S/c1-17-21(28-20-8-4-3-7-19(20)27-17)15-29-10-9-22-25(26(32)33-2)23(14-24(31)30(22)12-11-29)34-16-18-6-5-13-35-18/h3-8,13-14H,9-12,15-16H2,1-2H3
• InChIKey: UIPXVZIPYKMPAJ-UHFFFAOYSA-N

名称和登记号

名称

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

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2190222
• LogD (pH = 7.4): 2.346317
• Log P: 2.4214795
• 摩尔折射率: 133.9166 cm^3
• 极化性: 52.255276 Å^3
• 极化表面积: 84.86 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: 3.25
• LOG S: -4.08
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 6