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

• ChemBase编号: 327123
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: N1(C(=O)CCN(CC1C(C)C)Cc1nc[nH]c1)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)Cc1c[nH]cn1)C
• InChI: InChI=1S/C19H25FN4O/c1-14(2)18-12-23(11-17-9-21-13-22-17)8-7-19(25)24(18)10-15-3-5-16(20)6-4-15/h3-6,9,13-14,18H,7-8,10-12H2,1-2H3,(H,21,22)
• InChIKey: ZBXDHWLGWPQRAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908629
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.75233173
• LogD (pH = 7.4): 2.0462031
• Log P: 2.2327704
• 摩尔折射率: 95.7073 cm^3
• 极化性: 36.81145 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.33
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5