methyl 3-[(3-fluoro-4-methoxyphenyl)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: 545827
• 分子式: C27H30FN3O5
• 平均质量: 495.5426032
• 单一同位素质量: 495.2169493
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(c(cc1)OC)F)OCCCc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2cccnc2)cc(=O)n2c1CCN(CC2)Cc1ccc(c(c1)F)OC
• InChI: InChI=1S/C27H30FN3O5/c1-34-23-8-7-20(15-21(23)28)18-30-11-9-22-26(27(33)35-2)24(16-25(32)31(22)13-12-30)36-14-4-6-19-5-3-10-29-17-19/h3,5,7-8,10,15-17H,4,6,9,11-14,18H2,1-2H3
• InChIKey: MHLXRRUVQHVHAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3-fluoro-4-methoxyphenyl)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-[(3-fluoro-4-methoxyphenyl)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-(3-fluoro-4-methoxybenzyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7974035
• LogD (pH = 7.4): 2.3506353
• Log P: 2.4705114
• 摩尔折射率: 135.4437 cm^3
• 极化性: 51.032917 Å^3
• 极化表面积: 81.2 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.22
• LOG S: -3.8
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 8