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

• ChemBase编号: 504111
• 分子式: C25H27FN2O5
• 平均质量: 454.4906832
• 单一同位素质量: 454.19040019
• SMILES: c12c(c(cc(=O)n1CCN(Cc1oc(cc1)CC)CC2)OCc1ccc(F)cc1)C(=O)OC
• Canonical SMILES: CCc1ccc(o1)CN1CCn2c(CC1)c(C(=O)OC)c(cc2=O)OCc1ccc(cc1)F
• InChI: InChI=1S/C25H27FN2O5/c1-3-19-8-9-20(33-19)15-27-11-10-21-24(25(30)31-2)22(14-23(29)28(21)13-12-27)32-16-17-4-6-18(26)7-5-17/h4-9,14H,3,10-13,15-16H2,1-2H3
• InChIKey: BEFVJDICDUWENG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(5-ethylfuran-2-yl)methyl]-9-[(4-fluorophenyl)methoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(5-ethylfuran-2-yl)methyl]-9-[(4-fluorophenyl)methoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(5-ethyl-2-furyl)methyl]-9-[(4-fluorobenzyl)oxy]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 4.36
• LOG S: -4.28
• 极化表面积: 73.91 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0579963
• LogD (pH = 7.4): 2.6229632
• Log P: 2.8949556
• 摩尔折射率: 123.846 cm^3
• 极化性: 46.284405 Å^3
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 8