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

• ChemBase编号: 497295
• 分子式: C24H30N4O4S
• 平均质量: 470.5844
• 单一同位素质量: 470.19877646
• SMILES: c12c(c(cc(=O)n1CCN(CC2)C(CCn1nccc1)C)OCCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(CC2)C(CCn1cccn1)C
• InChI: InChI=1S/C24H30N4O4S/c1-18(6-12-27-10-4-9-25-27)26-11-7-20-23(24(30)31-2)21(17-22(29)28(20)14-13-26)32-15-8-19-5-3-16-33-19/h3-5,9-10,16-18H,6-8,11-15H2,1-2H3
• InChIKey: DYUCQXPVRRHROX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-3-[4-(1H-pyrazol-1-yl)butan-2-yl]-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 7-oxo-3-[4-(pyrazol-1-yl)butan-2-yl]-9-[2-(thiophen-2-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[1-methyl-3-(1H-pyrazol-1-yl)propyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.19643576
• LogD (pH = 7.4): 1.5498545
• Log P: 2.1531086
• 摩尔折射率: 140.9843 cm^3
• 极化性: 48.81881 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.89
• LOG S: -3.92
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 9