2-{4-[(4-fluorophenyl)methyl]-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl}-N,N-dimethylacetamide

• ChemBase编号: 360411
• 分子式: C19H28FN3O2
• 平均质量: 349.4429232
• 单一同位素质量: 349.21655537
• SMILES: N1(C(=O)CCN(CC1C(C)C)CC(=O)N(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)CC(=O)N(C)C)C
• InChI: InChI=1S/C19H28FN3O2/c1-14(2)17-12-22(13-19(25)21(3)4)10-9-18(24)23(17)11-15-5-7-16(20)8-6-15/h5-8,14,17H,9-13H2,1-4H3
• InChIKey: DPJRFIQJOPSPKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-fluorophenyl)methyl]-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl}-N,N-dimethylacetamide
• IUPAC传统名: 2-{4-[(4-fluorophenyl)methyl]-3-isopropyl-5-oxo-1,4-diazepan-1-yl}-N,N-dimethylacetamide
• 别名: 2-[4-(4-fluorobenzyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.089940324
• LogD (pH = 7.4): 1.42976
• Log P: 1.6636882
• 摩尔折射率: 96.3623 cm^3
• 极化性: 37.147636 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 2.25
• LOG S: -3.67
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5