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

• ChemBase编号: 713665
• 分子式: C22H31FN4O
• 平均质量: 386.5061432
• 单一同位素质量: 386.24818985
• SMILES: N1(C(=O)CCN(Cc2n(ccn2)CCC)CC1C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CCCn1ccnc1CN1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H31FN4O/c1-4-11-26-13-10-24-21(26)16-25-12-9-22(28)27(20(15-25)17(2)3)14-18-5-7-19(23)8-6-18/h5-8,10,13,17,20H,4,9,11-12,14-16H2,1-3H3
• InChIKey: ZORWYMITLYIHPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-[(1-propylimidazol-2-yl)methyl]-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-1-[(1-propyl-1H-imidazol-2-yl)methyl]-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): 2.0926414
• LogD (pH = 7.4): 3.22764
• Log P: 3.3274713
• 摩尔折射率: 109.7258 cm^3
• 极化性: 42.24922 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.93
• LOG S: -5.37
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7