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

• ChemBase编号: 322149
• 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)OCCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cscc2)cc(=O)n2c1CCN(CC2)C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C23H24N4O5S/c1-15-12-25-17(13-24-15)22(29)26-6-3-18-21(23(30)31-2)19(11-20(28)27(18)8-7-26)32-9-4-16-5-10-33-14-16/h5,10-14H,3-4,6-9H2,1-2H3
• InChIKey: JJNYTZJQALPPFG-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-3-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-3-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-(3-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): 0.47749633
• LogD (pH = 7.4): 0.4774978
• Log P: 0.47749782
• 摩尔折射率: 123.6606 cm^3
• 极化性: 46.08424 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: -4.59
• 极化表面积: 103.62 Å^2
• 可自由旋转的化学键: 6