4-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-N,N-dimethyl-4-oxobutanamide

• ChemBase编号: 818606
• 分子式: C21H32FN3O2
• 平均质量: 377.4960832
• 单一同位素质量: 377.2478555
• SMILES: N1(C(CN(C(=O)CCC(=O)N(C)C)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1C(C)C)C(=O)CCC(=O)N(C)C
• InChI: InChI=1S/C21H32FN3O2/c1-16(2)19-15-25(21(27)11-10-20(26)23(3)4)13-5-12-24(19)14-17-6-8-18(22)9-7-17/h6-9,16,19H,5,10-15H2,1-4H3
• InChIKey: LAHVPDOJEWDUML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-N,N-dimethyl-4-oxobutanamide
• IUPAC传统名: 4-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}-N,N-dimethyl-4-oxobutanamide
• 别名: 4-[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]-N,N-dimethyl-4-oxobutanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.71723837
• LogD (pH = 7.4): 1.056308
• Log P: 1.9606607
• 摩尔折射率: 105.9271 cm^3
• 极化性: 40.822697 Å^3
• 极化表面积: 43.86 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: 2.26
• LOG S: -3.88
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6