2-(2-ethyl-1H-imidazol-1-yl)-1-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 740158
• 分子式: C22H31FN4O
• 平均质量: 386.5061432
• 单一同位素质量: 386.24818985
• SMILES: n1(c(ncc1)CC)CC(=O)N1CC(N(Cc2ccc(F)cc2)CCC1)C(C)C
• Canonical SMILES: CCc1nccn1CC(=O)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H31FN4O/c1-4-21-24-10-13-26(21)16-22(28)27-12-5-11-25(20(15-27)17(2)3)14-18-6-8-19(23)9-7-18/h6-10,13,17,20H,4-5,11-12,14-16H2,1-3H3
• InChIKey: QKEIWSKJBSDPSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-imidazol-1-yl)-1-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-ethylimidazol-1-yl)-1-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}ethanone
• 别名: 4-[(2-ethyl-1H-imidazol-1-yl)acetyl]-1-(4-fluorobenzyl)-2-isopropyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.49739265
• LogD (pH = 7.4): 2.0837233
• Log P: 3.09877
• 摩尔折射率: 109.8362 cm^3
• 极化性: 42.253204 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.24
• LOG S: -4.79
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6