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

• ChemBase编号: 680764
• 分子式: C21H32FN3O2
• 平均质量: 377.4960832
• 单一同位素质量: 377.2478555
• SMILES: N1(C(=O)CCN(CC(=O)N(C(C)C)C)CC1C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)CC(=O)N(C(C)C)C)C
• InChI: InChI=1S/C21H32FN3O2/c1-15(2)19-13-24(14-21(27)23(5)16(3)4)11-10-20(26)25(19)12-17-6-8-18(22)9-7-17/h6-9,15-16,19H,10-14H2,1-5H3
• InChIKey: OZFSHULMGCRLRY-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-methyl-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-{4-[(4-fluorophenyl)methyl]-3-isopropyl-5-oxo-1,4-diazepan-1-yl}-N-isopropyl-N-methylacetamide
• 别名: 2-[4-(4-fluorobenzyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]-N-isopropyl-N-methylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5920932
• LogD (pH = 7.4): 2.16119
• Log P: 2.437071
• 摩尔折射率: 105.5297 cm^3
• 极化性: 40.822628 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: 3.13
• LOG S: -4.62
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6