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

• ChemBase编号: 323256
• 分子式: C25H26N4O5
• 平均质量: 462.49774
• 单一同位素质量: 462.19031995
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1nccnc1)CC2)OCCCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(CC2)C(=O)c1cnccn1
• InChI: InChI=1S/C25H26N4O5/c1-33-25(32)23-20-9-12-28(24(31)19-17-26-10-11-27-19)13-14-29(20)22(30)16-21(23)34-15-5-8-18-6-3-2-4-7-18/h2-4,6-7,10-11,16-17H,5,8-9,12-15H2,1H3
• InChIKey: IGYLZCJURIMQOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-9-(3-phenylpropoxy)-3-(pyrazine-2-carbonyl)-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-(pyrazine-2-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-9-(3-phenylpropoxy)-3-(2-pyrazinylcarbonyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0102541
• LogD (pH = 7.4): 1.0102544
• Log P: 1.0102544
• 摩尔折射率: 126.5643 cm^3
• 极化性: 47.44734 Å^3
• 极化表面积: 101.93 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: 7
• 质子供体: 0
• Log P: 1.42
• LOG S: -4.23
• 极化表面积: 103.62 Å^2
• 可自由旋转的化学键: 7