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

• ChemBase编号: 509327
• 分子式: C26H28N2O6
• 平均质量: 464.51032
• 单一同位素质量: 464.19473663
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C#Cc1ccccc1)CC2)OCC1OCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CCCCO2)cc(=O)n2c1CCN(CC2)C(=O)C#Cc1ccccc1
• InChI: InChI=1S/C26H28N2O6/c1-32-26(31)25-21-12-13-27(23(29)11-10-19-7-3-2-4-8-19)14-15-28(21)24(30)17-22(25)34-18-20-9-5-6-16-33-20/h2-4,7-8,17,20H,5-6,9,12-16,18H2,1H3
• InChIKey: KQLJUSOTOZKBPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(oxan-2-ylmethoxy)-7-oxo-3-(3-phenylprop-2-ynoyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-(oxan-2-ylmethoxy)-7-oxo-3-(3-phenylprop-2-ynoyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-3-(3-phenyl-2-propynoyl)-9-(tetrahydro-2H-pyran-2-ylmethoxy)-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): 1.9865786
• LogD (pH = 7.4): 1.9865787
• Log P: 1.9865787
• 摩尔折射率: 125.2713 cm^3
• 极化性: 47.990345 Å^3
• 极化表面积: 85.38 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: 6
• 质子供体: 0
• Log P: 2.38
• LOG S: -5.28
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 6