4-[(4-fluorophenyl)methyl]-1-(3-methylbut-2-enoyl)-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 663509
• 分子式: C20H27FN2O2
• 平均质量: 346.4389832
• 单一同位素质量: 346.20565633
• SMILES: N1(C(CN(C(=O)C=C(C)C)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(=CC(=O)N1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C20H27FN2O2/c1-14(2)11-20(25)22-10-9-19(24)23(18(13-22)15(3)4)12-16-5-7-17(21)8-6-16/h5-8,11,15,18H,9-10,12-13H2,1-4H3
• InChIKey: RCUIDTVABHHEOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-1-(3-methylbut-2-enoyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-(3-methylbut-2-enoyl)-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-1-(3-methylbut-2-enoyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1584778
• LogD (pH = 7.4): 3.158479
• Log P: 3.158479
• 摩尔折射率: 97.5365 cm^3
• 极化性: 37.211754 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.37
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4