4-(2-methylpropyl)-1-(2,3,4-trifluorobenzoyl)-1,4-diazepan-5-one

• ChemBase编号: 717912
• 分子式: C16H19F3N2O2
• 平均质量: 328.3294696
• 单一同位素质量: 328.13986252
• SMILES: c1(C(=O)N2CCC(=O)N(CC2)CC(C)C)c(c(c(cc1)F)F)F
• Canonical SMILES: CC(CN1CCN(CCC1=O)C(=O)c1ccc(c(c1F)F)F)C
• InChI: InChI=1S/C16H19F3N2O2/c1-10(2)9-21-8-7-20(6-5-13(21)22)16(23)11-3-4-12(17)15(19)14(11)18/h3-4,10H,5-9H2,1-2H3
• InChIKey: UPNQWNJKFDZNQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methylpropyl)-1-(2,3,4-trifluorobenzoyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(2-methylpropyl)-1-(2,3,4-trifluorobenzoyl)-1,4-diazepan-5-one
• 别名: 4-isobutyl-1-(2,3,4-trifluorobenzoyl)-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): 2.1275277
• LogD (pH = 7.4): 2.127528
• Log P: 2.127528
• 摩尔折射率: 79.7538 cm^3
• 极化性: 29.442461 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.72
• LOG S: -2.43
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2