4-[(4-fluorophenyl)methyl]-1-(2-hydroxyacetyl)-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 683949
• 分子式: C17H23FN2O3
• 平均质量: 322.3745232
• 单一同位素质量: 322.16927083
• SMILES: N1(C(CN(C(=O)CO)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: OCC(=O)N1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H23FN2O3/c1-12(2)15-10-19(17(23)11-21)8-7-16(22)20(15)9-13-3-5-14(18)6-4-13/h3-6,12,15,21H,7-11H2,1-2H3
• InChIKey: XDPPPWNUPHTDDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-1-(2-hydroxyacetyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-1-(2-hydroxyacetyl)-3-isopropyl-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-1-glycoloyl-3-isopropyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 13.632251
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9549416
• LogD (pH = 7.4): 0.9549414
• Log P: 0.9549417
• 摩尔折射率: 84.6355 cm^3
• 极化性: 32.60142 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 1.35
• LOG S: -2.7
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4