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

• ChemBase编号: 645438
• 分子式: C19H26FN3O4
• 平均质量: 379.4258432
• 单一同位素质量: 379.19073455
• SMILES: N1(C(CN(C(=O)COCC(=O)N)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: NC(=O)COCC(=O)N1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H26FN3O4/c1-13(2)16-10-22(19(26)12-27-11-17(21)24)8-7-18(25)23(16)9-14-3-5-15(20)6-4-14/h3-6,13,16H,7-12H2,1-2H3,(H2,21,24)
• InChIKey: VXPCYYBVRYXCIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.316603
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.26910874
• LogD (pH = 7.4): 0.2691089
• Log P: 0.26910886
• 摩尔折射率: 97.2935 cm^3
• 极化性: 37.61072 Å^3
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.91
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 7