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

• ChemBase编号: 591987
• 分子式: C26H32N2O6
• 平均质量: 468.54208
• 单一同位素质量: 468.22603675
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C1CCOCC1)CC2)OCCCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(CC2)C(=O)C1CCOCC1
• InChI: InChI=1S/C26H32N2O6/c1-32-26(31)24-21-9-12-27(25(30)20-10-16-33-17-11-20)13-14-28(21)23(29)18-22(24)34-15-5-8-19-6-3-2-4-7-19/h2-4,6-7,18,20H,5,8-17H2,1H3
• InChIKey: USGCKSALFKLIDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(oxane-4-carbonyl)-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-(oxane-4-carbonyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-9-(3-phenylpropoxy)-3-(tetrahydro-2H-pyran-4-ylcarbonyl)-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): 1.6265795
• LogD (pH = 7.4): 1.6265802
• Log P: 1.6265802
• 摩尔折射率: 129.3303 cm^3
• 极化性: 49.015812 Å^3
• 极化表面积: 85.38 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: 6
• 质子供体: 0
• Log P: 1.41
• LOG S: -3.83
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 7