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

• ChemBase编号: 488615
• 分子式: C25H22N2O5S
• 平均质量: 462.51758
• 单一同位素质量: 462.12494281
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C#Cc1ccccc1)CC2)OCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cccs2)cc(=O)n2c1CCN(CC2)C(=O)C#Cc1ccccc1
• InChI: InChI=1S/C25H22N2O5S/c1-31-25(30)24-20-11-12-26(22(28)10-9-18-6-3-2-4-7-18)13-14-27(20)23(29)16-21(24)32-17-19-8-5-15-33-19/h2-8,15-16H,11-14,17H2,1H3
• InChIKey: XFKQIDDYGCCUNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-3-(3-phenylprop-2-ynoyl)-9-(thiophen-2-ylmethoxy)-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-(thiophen-2-ylmethoxy)-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-thienylmethoxy)-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): 2.7607753
• LogD (pH = 7.4): 2.7607756
• Log P: 2.7607756
• 摩尔折射率: 123.9181 cm^3
• 极化性: 47.06521 Å^3
• 极化表面积: 76.15 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: 5
• 质子供体: 0
• Log P: 3.0
• LOG S: -5.99
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 6