methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-3-(dimethyl-1,2-oxazole-4-carbonyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 361409
• 分子式: C26H27N3O6
• 平均质量: 477.50908
• 单一同位素质量: 477.1899856
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c(onc1C)C)CC2)OC1Cc2c(C1)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2Cc3c(C2)cccc3)cc(=O)n2c1CCN(CC2)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C26H27N3O6/c1-15-23(16(2)35-27-15)25(31)28-9-8-20-24(26(32)33-3)21(14-22(30)29(20)11-10-28)34-19-12-17-6-4-5-7-18(17)13-19/h4-7,14,19H,8-13H2,1-3H3
• InChIKey: GAAQOLMDAQOHLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-3-(dimethyl-1,2-oxazole-4-carbonyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-3-(dimethyl-1,2-oxazole-4-carbonyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-3-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-7-oxo-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4103034
• LogD (pH = 7.4): 1.4103125
• Log P: 1.4103127
• 摩尔折射率: 130.8121 cm^3
• 极化性: 47.974552 Å^3
• 极化表面积: 102.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.02
• LOG S: -5.16
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 4