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

• ChemBase编号: 570118
• 分子式: C26H24N2O5S
• 平均质量: 476.54416
• 单一同位素质量: 476.14059288
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C#Cc1ccccc1)CC2)OCCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(CC2)C(=O)C#Cc1ccccc1
• InChI: InChI=1S/C26H24N2O5S/c1-32-26(31)25-21-11-13-27(23(29)10-9-19-6-3-2-4-7-19)14-15-28(21)24(30)18-22(25)33-16-12-20-8-5-17-34-20/h2-8,17-18H,11-16H2,1H3
• InChIKey: LEHNIFXOUTURRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-3-(3-phenylprop-2-ynoyl)-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-(3-phenylprop-2-ynoyl)-9-[2-(thiophen-2-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-3-(3-phenyl-2-propynoyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0494366
• LogD (pH = 7.4): 3.0494366
• Log P: 3.0494366
• 摩尔折射率: 128.7835 cm^3
• 极化性: 48.823 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: 3.33
• LOG S: -6.41
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 7