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

• ChemBase编号: 399127
• 分子式: C25H28F2N4O4
• 平均质量: 486.5110264
• 单一同位素质量: 486.20786184
• SMILES: c12c(c(cc(=O)n1CCN(Cc1cc(cc(c1)F)F)CC2)OCCCc1cn(nc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2cnn(c2)C)cc(=O)n2c1CCN(CC2)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C25H28F2N4O4/c1-29-15-17(14-28-29)4-3-9-35-22-13-23(32)31-8-7-30(6-5-21(31)24(22)25(33)34-2)16-18-10-19(26)12-20(27)11-18/h10-15H,3-9,16H2,1-2H3
• InChIKey: MJEZTVWUSPMSIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3,5-difluorophenyl)methyl]-9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(3,5-difluorophenyl)methyl]-9-[3-(1-methylpyrazol-4-yl)propoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(3,5-difluorobenzyl)-9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-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): 1.3138349
• LogD (pH = 7.4): 2.3567255
• Log P: 2.4164171
• 摩尔折射率: 140.2572 cm^3
• 极化性: 47.718502 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.87
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 8