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

• ChemBase编号: 457600
• 分子式: C28H35N3O5
• 平均质量: 493.5946
• 单一同位素质量: 493.25767124
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C1N(C)CCCCC1)CC2)OC1Cc2c(C1)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2Cc3c(C2)cccc3)cc(=O)n2c1CCN(CC2)C(=O)C1CCCCCN1C
• InChI: InChI=1S/C28H35N3O5/c1-29-12-7-3-4-10-23(29)27(33)30-13-11-22-26(28(34)35-2)24(18-25(32)31(22)15-14-30)36-21-16-19-8-5-6-9-20(19)17-21/h5-6,8-9,18,21,23H,3-4,7,10-17H2,1-2H3
• InChIKey: GGZZHRSKEDEHSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-3-(1-methylazepane-2-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-(1-methylazepane-2-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-[(1-methyl-2-azepanyl)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): -0.5065542
• LogD (pH = 7.4): 1.2613665
• Log P: 2.2590508
• 摩尔折射率: 138.8757 cm^3
• 极化性: 52.704575 Å^3
• 极化表面积: 79.39 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: 6
• 质子供体: 0
• Log P: 3.64
• LOG S: -2.92
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4