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

• ChemBase编号: 438524
• 分子式: C21H34FN3O
• 平均质量: 363.5125632
• 单一同位素质量: 363.26859094
• SMILES: N1(C(CN(C(=O)CN(CC)CC)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CCN(CC(=O)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F)CC
• InChI: InChI=1S/C21H34FN3O/c1-5-23(6-2)16-21(26)25-13-7-12-24(20(15-25)17(3)4)14-18-8-10-19(22)11-9-18/h8-11,17,20H,5-7,12-16H2,1-4H3
• InChIKey: PHINLIFTTLHWTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(diethylamino)-1-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 2-(diethylamino)-1-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}ethanone
• 别名: N,N-diethyl-2-[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7959272
• LogD (pH = 7.4): 1.6530601
• Log P: 3.1005027
• 摩尔折射率: 106.3444 cm^3
• 极化性: 41.13025 Å^3
• 极化表面积: 26.79 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: 3.96
• LOG S: -5.23
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7