methyl 3-methyl-7-oxo-9-[3-(pyridin-3-yl)propoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 425126
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c12c(c(cc(=O)n1CCN(CC2)C)OCCCc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2cccnc2)cc(=O)n2c1CCN(CC2)C
• InChI: InChI=1S/C20H25N3O4/c1-22-9-7-16-19(20(25)26-2)17(13-18(24)23(16)11-10-22)27-12-4-6-15-5-3-8-21-14-15/h3,5,8,13-14H,4,6-7,9-12H2,1-2H3
• InChIKey: RYNWGQNDXLIFEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-methyl-7-oxo-9-[3-(pyridin-3-yl)propoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-methyl-7-oxo-9-[3-(pyridin-3-yl)propoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-methyl-7-oxo-9-[3-(3-pyridinyl)propoxy]-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): -1.1725063
• LogD (pH = 7.4): 0.5615879
• Log P: 0.76100767
• 摩尔折射率: 104.1515 cm^3
• 极化性: 39.24514 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.32
• LOG S: -1.84
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6