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

• ChemBase编号: 786478
• 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(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CCC1=O)C(=O)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C22H19FN2O4/c23-17-6-3-4-15(12-17)14-25-11-10-24(9-8-20(25)26)21(27)18-13-16-5-1-2-7-19(16)29-22(18)28/h1-7,12-13H,8-11,14H2
• InChIKey: LTMGBNROXRXEAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-fluorophenyl)methyl]-1-(2-oxo-2H-chromene-3-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(3-fluorophenyl)methyl]-1-(2-oxochromene-3-carbonyl)-1,4-diazepan-5-one
• 别名: 4-(3-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: 39.570953 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: -2.65
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 3