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

• ChemBase编号: 481363
• 分子式: C27H27N3O6
• 平均质量: 489.51978
• 单一同位素质量: 489.1899856
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c(nccc1)OC)CC2)OC1Cc2c(C1)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2Cc3c(C2)cccc3)cc(=O)n2c1CCN(CC2)C(=O)c1cccnc1OC
• InChI: InChI=1S/C27H27N3O6/c1-34-25-20(8-5-10-28-25)26(32)29-11-9-21-24(27(33)35-2)22(16-23(31)30(21)13-12-29)36-19-14-17-6-3-4-7-18(17)15-19/h3-8,10,16,19H,9,11-15H2,1-2H3
• InChIKey: IONUKEWUYXKARQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-3-(2-methoxypyridine-3-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-(2-methoxypyridine-3-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-[(2-methoxy-3-pyridinyl)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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9338858
• LogD (pH = 7.4): 1.9339489
• Log P: 1.9339496
• 摩尔折射率: 134.2487 cm^3
• 极化性: 50.05431 Å^3
• 极化表面积: 98.27 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: 2.65
• LOG S: -4.87
• 极化表面积: 99.96 Å^2
• 可自由旋转的化学键: 4