methyl 7-oxo-3-(5-propyl-1,2-oxazole-3-carbonyl)-9-[3-(pyridin-4-yl)propoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 416761
• 分子式: C26H30N4O6
• 平均质量: 494.5396
• 单一同位素质量: 494.2165347
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1noc(c1)CCC)CC2)OCCCc1ccncc1)C(=O)OC
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCc2n(CC1)c(=O)cc(c2C(=O)OC)OCCCc1ccncc1
• InChI: InChI=1S/C26H30N4O6/c1-3-5-19-16-20(28-36-19)25(32)29-12-9-21-24(26(33)34-2)22(17-23(31)30(21)14-13-29)35-15-4-6-18-7-10-27-11-8-18/h7-8,10-11,16-17H,3-6,9,12-15H2,1-2H3
• InChIKey: GDCIRWRWABPKNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-3-(5-propyl-1,2-oxazole-3-carbonyl)-9-[3-(pyridin-4-yl)propoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-3-(5-propyl-1,2-oxazole-3-carbonyl)-9-[3-(pyridin-4-yl)propoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-3-[(5-propyl-3-isoxazolyl)carbonyl]-9-[3-(4-pyridinyl)propoxy]-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): 1.4131441
• LogD (pH = 7.4): 1.7514596
• Log P: 1.7591245
• 摩尔折射率: 134.4379 cm^3
• 极化性: 49.815052 Å^3
• 极化表面积: 115.07 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.8
• LOG S: -5.03
• 极化表面积: 116.76 Å^2
• 可自由旋转的化学键: 7