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

• ChemBase编号: 836545
• 分子式: C24H25N3O6S
• 平均质量: 483.5368
• 单一同位素质量: 483.14640654
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c(nccc1)OC)CC2)OCCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(CC2)C(=O)c1cccnc1OC
• InChI: InChI=1S/C24H25N3O6S/c1-31-22-17(6-3-9-25-22)23(29)26-10-7-18-21(24(30)32-2)19(15-20(28)27(18)12-11-26)33-13-8-16-5-4-14-34-16/h3-6,9,14-15H,7-8,10-13H2,1-2H3
• InChIKey: BUTCSNPVTGBMFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-methoxypyridine-3-carbonyl)-7-oxo-9-[2-(thiophen-2-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(2-methoxypyridine-3-carbonyl)-7-oxo-9-[2-(thiophen-2-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(2-methoxy-3-pyridinyl)carbonyl]-7-oxo-9-[2-(2-thienyl)ethoxy]-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): 1.7471117
• LogD (pH = 7.4): 1.7471746
• Log P: 1.7471755
• 摩尔折射率: 128.2692 cm^3
• 极化性: 47.729763 Å^3
• 极化表面积: 98.27 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.42
• LOG S: -5.26
• 极化表面积: 99.96 Å^2
• 可自由旋转的化学键: 6