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

• ChemBase编号: 820954
• 分子式: C20H28FN3O3
• 平均质量: 377.4530232
• 单一同位素质量: 377.21146999
• SMILES: N1(C(CN(C(=O)CCNC(=O)C)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(=O)NCCC(=O)N1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H28FN3O3/c1-14(2)18-13-23(19(26)8-10-22-15(3)25)11-9-20(27)24(18)12-16-4-6-17(21)7-5-16/h4-7,14,18H,8-13H2,1-3H3,(H,22,25)
• InChIKey: YMHLEALBYLXMQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.747875
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.903919
• LogD (pH = 7.4): 0.9039192
• Log P: 0.9039192
• 摩尔折射率: 100.4362 cm^3
• 极化性: 38.70946 Å^3
• 极化表面积: 69.72 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: 1.19
• LOG S: -2.97
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6