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

• ChemBase编号: 550863
• 分子式: C23H24N4O5S
• 平均质量: 468.52546
• 单一同位素质量: 468.14674089
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1ncc(nc1)C)CC2)OCCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(CC2)C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C23H24N4O5S/c1-15-13-25-17(14-24-15)22(29)26-7-5-18-21(23(30)31-2)19(12-20(28)27(18)9-8-26)32-10-6-16-4-3-11-33-16/h3-4,11-14H,5-10H2,1-2H3
• InChIKey: LNGSCHXOUBRVRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(5-methylpyrazine-2-carbonyl)-7-oxo-9-[2-(thiophen-2-yl)ethoxy]-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-[2-(thiophen-2-yl)ethoxy]-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-[2-(2-thienyl)ethoxy]-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): 0.60993576
• LogD (pH = 7.4): 0.6099372
• Log P: 0.60993725
• 摩尔折射率: 123.5551 cm^3
• 极化性: 46.087273 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.19
• LOG S: -4.63
• 极化表面积: 103.62 Å^2
• 可自由旋转的化学键: 6