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

• ChemBase编号: 657895
• 分子式: C20H29FN2O3
• 平均质量: 364.4542632
• 单一同位素质量: 364.21622102
• SMILES: N1(C(CN(C(=O)C(OC)(C)C)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: COC(C(=O)N1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F)(C)C
• InChI: InChI=1S/C20H29FN2O3/c1-14(2)17-13-22(19(25)20(3,4)26-5)11-10-18(24)23(17)12-15-6-8-16(21)9-7-15/h6-9,14,17H,10-13H2,1-5H3
• InChIKey: DRXNEKIZPJSQND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5995982
• LogD (pH = 7.4): 2.5995984
• Log P: 2.5995984
• 摩尔折射率: 98.5939 cm^3
• 极化性: 38.170216 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.69
• LOG S: -4.16
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5