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

• ChemBase编号: 500256
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: N1(C(CN(C(=O)c2ncc[nH]2)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)C(=O)c1ncc[nH]1)C
• InChI: InChI=1S/C19H23FN4O2/c1-13(2)16-12-23(19(26)18-21-8-9-22-18)10-7-17(25)24(16)11-14-3-5-15(20)6-4-14/h3-6,8-9,13,16H,7,10-12H2,1-2H3,(H,21,22)
• InChIKey: BXHCBFYLOYSYJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-1-(1H-imidazole-2-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-1-(1H-imidazole-2-carbonyl)-3-isopropyl-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-1-(1H-imidazol-2-ylcarbonyl)-3-isopropyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 9.822337
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8831394
• LogD (pH = 7.4): 1.8838322
• Log P: 1.885439
• 摩尔折射率: 96.0358 cm^3
• 极化性: 36.33654 Å^3
• 极化表面积: 69.3 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: 1.51
• LOG S: -3.1
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4