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

• ChemBase编号: 605715
• 分子式: C26H28N4O5
• 平均质量: 476.52432
• 单一同位素质量: 476.20597002
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1ncc(nc1)C)CC2)OCCCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(CC2)C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C26H28N4O5/c1-18-16-28-20(17-27-18)25(32)29-11-10-21-24(26(33)34-2)22(15-23(31)30(21)13-12-29)35-14-6-9-19-7-4-3-5-8-19/h3-5,7-8,15-17H,6,9-14H2,1-2H3
• InChIKey: UQCGDBMKIUVGAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(5-methylpyrazine-2-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-(5-methylpyrazine-2-carbonyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(5-methyl-2-pyrazinyl)carbonyl]-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.141623
• LogD (pH = 7.4): 1.1416245
• Log P: 1.1416246
• 摩尔折射率: 131.1558 cm^3
• 极化性: 49.20802 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: 1.92
• LOG S: -5.14
• 极化表面积: 103.62 Å^2
• 可自由旋转的化学键: 7