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

• ChemBase编号: 669272
• 分子式: C17H24FN3O2
• 平均质量: 321.3897632
• 单一同位素质量: 321.18525524
• SMILES: N1(C(=O)CCN(CC1C(C)C)CC(=O)N)Cc1ccc(F)cc1
• Canonical SMILES: NC(=O)CN1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H24FN3O2/c1-12(2)15-10-20(11-16(19)22)8-7-17(23)21(15)9-13-3-5-14(18)6-4-13/h3-6,12,15H,7-11H2,1-2H3,(H2,19,22)
• InChIKey: KSCRPWQBGBJPCC-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}acetamide
• IUPAC传统名: 2-{4-[(4-fluorophenyl)methyl]-3-isopropyl-5-oxo-1,4-diazepan-1-yl}acetamide
• 别名: 2-[4-(4-fluorobenzyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 16.016186
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.16634688
• LogD (pH = 7.4): 1.1046063
• Log P: 1.2163361
• 摩尔折射率: 86.5689 cm^3
• 极化性: 33.4762 Å^3
• 极化表面积: 66.64 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: 1
• Log P: 1.77
• LOG S: -3.06
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 5