4-[3-(2,6-dimethylpyridin-4-yl)phenyl]-7-methyl-8-(trifluoromethyl)-2,3-dihydro-1H-1,5-benzodiazepin-2-one

• ChemBase编号: 129286
• 分子式: C24H20F3N3O
• 平均质量: 423.4303096
• 单一同位素质量: 423.15584694
• SMILES: n1c(C)cc(cc1C)c1cccc(c1)C1=Nc2cc(C)c(cc2NC(=O)C1)C(F)(F)F
• Canonical SMILES: O=C1CC(=Nc2c(N1)cc(c(c2)C)C(F)(F)F)c1cccc(c1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C24H20F3N3O/c1-13-7-21-22(11-19(13)24(25,26)27)30-23(31)12-20(29-21)17-6-4-5-16(10-17)18-8-14(2)28-15(3)9-18/h4-11H,12H2,1-3H3,(H,30,31)
• InChIKey: LYTVXCQQTLUEQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2,6-dimethylpyridin-4-yl)phenyl]-7-methyl-8-(trifluoromethyl)-2,3-dihydro-1H-1,5-benzodiazepin-2-one
• IUPAC传统名: 4-[3-(2,6-dimethylpyridin-4-yl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
• 别名: RO4491533

登记号

• PubChem SID: 162223580
• PubChem CID: 11158623
• 维基百科标题: RO4491533

理论计算性质

• Acid pKa: 12.280225
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.154315
• LogD (pH = 7.4): 5.0808945
• Log P: 5.1294994
• 摩尔折射率: 116.947 cm^3
• 极化性: 42.867115 Å^3
• 极化表面积: 54.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

药理学性质

• 法定药品分级: Non-regulated