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

• ChemBase编号: 540438
• 分子式: C21H32FN3O2
• 平均质量: 377.4960832
• 单一同位素质量: 377.2478555
• SMILES: N1(C(=O)CCN(CC1C(C)C)CC(=O)NC(C)(C)C)Cc1ccc(F)cc1
• Canonical SMILES: O=C(NC(C)(C)C)CN1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H32FN3O2/c1-15(2)18-13-24(14-19(26)23-21(3,4)5)11-10-20(27)25(18)12-16-6-8-17(22)9-7-16/h6-9,15,18H,10-14H2,1-5H3,(H,23,26)
• InChIKey: UKKFJYQDZKHVSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.431761
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7949599
• LogD (pH = 7.4): 2.2827196
• Log P: 2.4939718
• 摩尔折射率: 105.2712 cm^3
• 极化性: 40.822628 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 3.69
• LOG S: -5.1
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6