4-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-1-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase编号: 710616
• 分子式: C18H14F4N2O2
• 平均质量: 366.3095728
• 单一同位素质量: 366.09914058
• SMILES: N1(C(=O)c2c(N(C(=O)C1)C)cccc2)Cc1c(cc(C(F)(F)F)cc1)F
• Canonical SMILES: O=C1CN(Cc2ccc(cc2F)C(F)(F)F)C(=O)c2c(N1C)cccc2
• InChI: InChI=1S/C18H14F4N2O2/c1-23-15-5-3-2-4-13(15)17(26)24(10-16(23)25)9-11-6-7-12(8-14(11)19)18(20,21)22/h2-8H,9-10H2,1H3
• InChIKey: GTSSDFKHLRKLAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-1-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC传统名: 4-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-1-methyl-3H-1,4-benzodiazepine-2,5-dione
• 别名: 4-[2-fluoro-4-(trifluoromethyl)benzyl]-1-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8193672
• LogD (pH = 7.4): 2.8193672
• Log P: 2.8193672
• 摩尔折射率: 87.1523 cm^3
• 极化性: 31.49905 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.26
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3