3-(5-ethyl-1,2-oxazole-3-carbonyl)-9-methoxy-N-[(4-methoxyphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 679674
• 分子式: C25H28N4O6
• 平均质量: 480.51302
• 单一同位素质量: 480.20088464
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1noc(c1)CC)CC2)OC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccc(cc1)OC)CCN(CC2)C(=O)c1noc(c1)CC
• InChI: InChI=1S/C25H28N4O6/c1-4-17-13-19(27-35-17)25(32)28-10-9-20-23(21(34-3)14-22(30)29(20)12-11-28)24(31)26-15-16-5-7-18(33-2)8-6-16/h5-8,13-14H,4,9-12,15H2,1-3H3,(H,26,31)
• InChIKey: BTRDKLNLHRPTOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-ethyl-1,2-oxazole-3-carbonyl)-9-methoxy-N-[(4-methoxyphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-(5-ethyl-1,2-oxazole-3-carbonyl)-9-methoxy-N-[(4-methoxyphenyl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-[(5-ethyl-3-isoxazolyl)carbonyl]-9-methoxy-N-(4-methoxybenzyl)-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 14.452807
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6788325
• LogD (pH = 7.4): 0.6788332
• Log P: 0.67883325
• 摩尔折射率: 131.0508 cm^3
• 极化性: 48.225266 Å^3
• 极化表面积: 114.21 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: 1
• Log P: 1.25
• LOG S: -4.9
• 极化表面积: 115.9 Å^2
• 可自由旋转的化学键: 4