methyl 3-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 454324
• 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)C1Cc3c(OC1)cccc3)CC2)OCc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(CC2)C(=O)C1COc2c(C1)cccc2
• InChI: InChI=1S/C27H27N3O6/c1-34-27(33)25-21-8-10-29(26(32)20-13-19-6-2-3-7-22(19)36-17-20)11-12-30(21)24(31)14-23(25)35-16-18-5-4-9-28-15-18/h2-7,9,14-15,20H,8,10-13,16-17H2,1H3
• InChIKey: ARYVEDRKIYFQJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(3,4-dihydro-2H-chromen-3-ylcarbonyl)-7-oxo-9-(3-pyridinylmethoxy)-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): 1.0969638
• LogD (pH = 7.4): 1.1558824
• Log P: 1.1567016
• 摩尔折射率: 132.9407 cm^3
• 极化性: 50.40516 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: 1.97
• LOG S: -3.75
• 极化表面积: 99.96 Å^2
• 可自由旋转的化学键: 5