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

• ChemBase编号: 464443
• 分子式: C27H32N2O5
• 平均质量: 464.55338
• 单一同位素质量: 464.23112213
• SMILES: c12c(c(cc(=O)n1CCN(Cc1oc(cc1)CC)CC2)OCCCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(CC2)Cc1ccc(o1)CC
• InChI: InChI=1S/C27H32N2O5/c1-3-21-11-12-22(34-21)19-28-14-13-23-26(27(31)32-2)24(18-25(30)29(23)16-15-28)33-17-7-10-20-8-5-4-6-9-20/h4-6,8-9,11-12,18H,3,7,10,13-17,19H2,1-2H3
• InChIKey: WTNBXJZUDAGFAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(5-ethylfuran-2-yl)methyl]-7-oxo-9-(3-phenylpropoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(5-ethylfuran-2-yl)methyl]-7-oxo-9-(3-phenylpropoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(5-ethyl-2-furyl)methyl]-7-oxo-9-(3-phenylpropoxy)-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): 1.6485242
• LogD (pH = 7.4): 3.2134912
• Log P: 3.4854836
• 摩尔折射率: 132.9856 cm^3
• 极化性: 50.19514 Å^3
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.92
• LOG S: -4.94
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 8