methyl 3-{imidazo[1,2-a]pyridine-2-carbonyl}-7-oxo-9-(thiophen-3-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 594949
• 分子式: C24H22N4O5S
• 平均质量: 478.52028
• 单一同位素质量: 478.13109082
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1CCc2c(c(cc(=O)n2CC1)OCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccsc2)cc(=O)n2c1CCN(CC2)C(=O)c1nc2n(c1)cccc2
• InChI: InChI=1S/C24H22N4O5S/c1-32-24(31)22-18-5-8-26(23(30)17-13-27-7-3-2-4-20(27)25-17)9-10-28(18)21(29)12-19(22)33-14-16-6-11-34-15-16/h2-4,6-7,11-13,15H,5,8-10,14H2,1H3
• InChIKey: YSCIRFGZKNUMQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{imidazo[1,2-a]pyridine-2-carbonyl}-7-oxo-9-(thiophen-3-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-{imidazo[1,2-a]pyridine-2-carbonyl}-7-oxo-9-(thiophen-3-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-7-oxo-9-(3-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.274628
• LogD (pH = 7.4): 1.2790581
• Log P: 1.279115
• 摩尔折射率: 128.5063 cm^3
• 极化性: 47.28744 Å^3
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.82
• LOG S: -4.84
• 极化表面积: 95.14 Å^2
• 可自由旋转的化学键: 5