4-[(2-fluorophenyl)methyl]-1-(2-oxo-2H-chromene-3-carbonyl)-1,4-diazepan-5-one

• ChemBase编号: 818428
• 分子式: C22H19FN2O4
• 平均质量: 394.3956632
• 单一同位素质量: 394.13288532
• SMILES: c1(c(=O)oc2c(c1)cccc2)C(=O)N1CCC(=O)N(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C1CCN(CCN1Cc1ccccc1F)C(=O)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C22H19FN2O4/c23-18-7-3-1-6-16(18)14-25-12-11-24(10-9-20(25)26)21(27)17-13-15-5-2-4-8-19(15)29-22(17)28/h1-8,13H,9-12,14H2
• InChIKey: GWPRBMJLPRMSSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-fluorophenyl)methyl]-1-(2-oxo-2H-chromene-3-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(2-fluorophenyl)methyl]-1-(2-oxochromene-3-carbonyl)-1,4-diazepan-5-one
• 别名: 4-(2-fluorobenzyl)-1-[(2-oxo-2H-chromen-3-yl)carbonyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0620677
• LogD (pH = 7.4): 2.062068
• Log P: 2.062068
• 摩尔折射率: 104.4981 cm^3
• 极化性: 39.570824 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 2.05
• LOG S: -2.46
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 3