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

• ChemBase编号: 329073
• 分子式: C23H26N4O5S
• 平均质量: 470.54134
• 单一同位素质量: 470.16239095
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cn1nc(cc1)C)CC2)OCCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cscc2)cc(=O)n2c1CCN(CC2)C(=O)Cn1ccc(n1)C
• InChI: InChI=1S/C23H26N4O5S/c1-16-3-8-26(24-16)14-21(29)25-7-4-18-22(23(30)31-2)19(13-20(28)27(18)10-9-25)32-11-5-17-6-12-33-15-17/h3,6,8,12-13,15H,4-5,7,9-11,14H2,1-2H3
• InChIKey: QVJRIEPQBZHSFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-(3-methyl-1H-pyrazol-1-yl)acetyl]-7-oxo-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[2-(3-methylpyrazol-1-yl)acetyl]-7-oxo-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(3-methyl-1H-pyrazol-1-yl)acetyl]-7-oxo-9-[2-(3-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): 0.77436733
• LogD (pH = 7.4): 0.7752417
• Log P: 0.7752528
• 摩尔折射率: 136.0782 cm^3
• 极化性: 46.71969 Å^3
• 极化表面积: 93.97 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: 2.27
• LOG S: -4.58
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 7