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

• ChemBase编号: 385991
• 分子式: C29H28N4O4
• 平均质量: 496.55702
• 单一同位素质量: 496.2110554
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c3nccnc3ccc1)CC2)OC1Cc2c(C1)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2Cc3c(C2)cccc3)cc(=O)n2c1CCN(CC2)Cc1cccc2c1nccn2
• InChI: InChI=1S/C29H28N4O4/c1-36-29(35)27-24-9-12-32(18-21-7-4-8-23-28(21)31-11-10-30-23)13-14-33(24)26(34)17-25(27)37-22-15-19-5-2-3-6-20(19)16-22/h2-8,10-11,17,22H,9,12-16,18H2,1H3
• InChIKey: BDVITJZEVWLVMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-7-oxo-3-(quinoxalin-5-ylmethyl)-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)-7-oxo-3-(quinoxalin-5-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-7-oxo-3-(5-quinoxalinylmethyl)-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): 0.45306414
• LogD (pH = 7.4): 2.1723478
• Log P: 2.6840727
• 摩尔折射率: 140.6922 cm^3
• 极化性: 54.63596 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.36
• LOG S: -3.91
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 5