1-(3-oxo-2,3-dihydro-1H-indene-1-carbonyl)-4-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 769833
• 分子式: C23H21F3N2O3
• 平均质量: 430.4196496
• 单一同位素质量: 430.1504272
• SMILES: C1(C(=O)N2CCC(=O)N(Cc3cc(C(F)(F)F)ccc3)CC2)c2c(C(=O)C1)cccc2
• Canonical SMILES: O=C1CCN(CCN1Cc1cccc(c1)C(F)(F)F)C(=O)C1CC(=O)c2c1cccc2
• InChI: InChI=1S/C23H21F3N2O3/c24-23(25,26)16-5-3-4-15(12-16)14-28-11-10-27(9-8-21(28)30)22(31)19-13-20(29)18-7-2-1-6-17(18)19/h1-7,12,19H,8-11,13-14H2
• InChIKey: DSIXIIUANROHAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-oxo-2,3-dihydro-1H-indene-1-carbonyl)-4-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-(3-oxo-1,2-dihydroindene-1-carbonyl)-4-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 1-[(3-oxo-2,3-dihydro-1H-inden-1-yl)carbonyl]-4-[3-(trifluoromethyl)benzyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.341577
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4859123
• LogD (pH = 7.4): 2.485912
• Log P: 2.4859123
• 摩尔折射率: 108.5981 cm^3
• 极化性: 40.422626 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.21
• LOG S: -3.36
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3