1-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 357874
• 分子式: C24H23F3N2O3
• 平均质量: 444.4462296
• 单一同位素质量: 444.16607727
• SMILES: c1(c(=O)c2c(oc1)ccc(c2)C)CN1CCC(=O)N(Cc2c(C(F)(F)F)cccc2)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(=O)c(co2)CN1CCC(=O)N(CC1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C24H23F3N2O3/c1-16-6-7-21-19(12-16)23(31)18(15-32-21)13-28-9-8-22(30)29(11-10-28)14-17-4-2-3-5-20(17)24(25,26)27/h2-7,12,15H,8-11,13-14H2,1H3
• InChIKey: XDMAGEIJFTXJCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-[(6-methyl-4-oxochromen-3-yl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 1-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]-4-[2-(trifluoromethyl)benzyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.486511
• LogD (pH = 7.4): 3.6979413
• Log P: 3.79263
• 摩尔折射率: 115.2048 cm^3
• 极化性: 42.884064 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.08
• LOG S: -1.35
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4