methyl 3-[2-(cyclohex-1-en-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: 861847
• 分子式: C25H30N2O5S
• 平均质量: 470.5811
• 单一同位素质量: 470.18754307
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CC1=CCCCC1)CC2)OCCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cscc2)cc(=O)n2c1CCN(CC2)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C25H30N2O5S/c1-31-25(30)24-20-7-10-26(22(28)15-18-5-3-2-4-6-18)11-12-27(20)23(29)16-21(24)32-13-8-19-9-14-33-17-19/h5,9,14,16-17H,2-4,6-8,10-13,15H2,1H3
• InChIKey: JPOWRRONSMTSLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-(cyclohex-1-en-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-(cyclohex-1-en-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-(1-cyclohexen-1-ylacetyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4379714
• LogD (pH = 7.4): 2.437972
• Log P: 2.437972
• 摩尔折射率: 129.7117 cm^3
• 极化性: 48.578316 Å^3
• 极化表面积: 76.15 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: 5
• 质子供体: 0
• Log P: 3.41
• LOG S: -5.57
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 7