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

• ChemBase编号: 402900
• 分子式: C26H28N2O5S
• 平均质量: 480.57592
• 单一同位素质量: 480.17189301
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cc1sccc1)CC2)OCCCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(CC2)C(=O)Cc1cccs1
• InChI: InChI=1S/C26H28N2O5S/c1-32-26(31)25-21-11-12-27(23(29)17-20-10-6-16-34-20)13-14-28(21)24(30)18-22(25)33-15-5-9-19-7-3-2-4-8-19/h2-4,6-8,10,16,18H,5,9,11-15,17H2,1H3
• InChIKey: XPNBCVOIGAPBGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-9-(3-phenylpropoxy)-3-[2-(thiophen-2-yl)acetyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-9-(3-phenylpropoxy)-3-[2-(thiophen-2-yl)acetyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-9-(3-phenylpropoxy)-3-(2-thienylacetyl)-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): 2.9527957
• LogD (pH = 7.4): 2.9527957
• Log P: 2.9527957
• 摩尔折射率: 132.1914 cm^3
• 极化性: 49.92644 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.83
• LOG S: -5.65
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 8