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

• ChemBase编号: 526294
• 分子式: C22H28N4O5S
• 平均质量: 460.54652
• 单一同位素质量: 460.17804102
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1scnc1)CC2)OCCN1CCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCCC2)cc(=O)n2c1CCN(CC2)C(=O)c1cncs1
• InChI: InChI=1S/C22H28N4O5S/c1-30-22(29)20-16-5-8-25(21(28)18-14-23-15-32-18)9-10-26(16)19(27)13-17(20)31-12-11-24-6-3-2-4-7-24/h13-15H,2-12H2,1H3
• InChIKey: ILVZEOFLCMGBGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-9-[2-(piperidin-1-yl)ethoxy]-3-(1,3-thiazole-5-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-9-[2-(piperidin-1-yl)ethoxy]-3-(1,3-thiazole-5-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-9-[2-(1-piperidinyl)ethoxy]-3-(1,3-thiazol-5-ylcarbonyl)-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): -2.846325
• LogD (pH = 7.4): -1.1833179
• Log P: 0.26228875
• 摩尔折射率: 122.4351 cm^3
• 极化性: 45.739285 Å^3
• 极化表面积: 92.28 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: 1.06
• LOG S: -2.06
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 6