1-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-4-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 619057
• 分子式: C22H21F3N2O4
• 平均质量: 434.4083496
• 单一同位素质量: 434.14534182
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N1CCC(=O)N(Cc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: O=C1CCN(CCN1Cc1cccc(c1)C(F)(F)F)C(=O)c1coc2c1C(=O)CCC2
• InChI: InChI=1S/C22H21F3N2O4/c23-22(24,25)15-4-1-3-14(11-15)12-27-10-9-26(8-7-19(27)29)21(30)16-13-31-18-6-2-5-17(28)20(16)18/h1,3-4,11,13H,2,5-10,12H2
• InChIKey: JTKRIGYOOUVEMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-4-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-4-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 1-[(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)carbonyl]-4-[3-(trifluoromethyl)benzyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 15.038274
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2696586
• LogD (pH = 7.4): 2.2696586
• Log P: 2.2696586
• 摩尔折射率: 106.7603 cm^3
• 极化性: 39.063877 Å^3
• 极化表面积: 70.83 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: 4
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.24
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 3