6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-2-one

• ChemBase编号: 321986
• 分子式: C20H26F4N2O3
• 平均质量: 418.4256528
• 单一同位素质量: 418.18795558
• SMILES: N1(C(=O)CN(C(=O)CCC(F)(F)F)CC(C1)OCc1cc(F)ccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2cccc(c2)F)CN(CC1=O)C(=O)CCC(F)(F)F)C
• InChI: InChI=1S/C20H26F4N2O3/c1-14(2)9-25-10-17(29-13-15-4-3-5-16(21)8-15)11-26(12-19(25)28)18(27)6-7-20(22,23)24/h3-5,8,14,17H,6-7,9-13H2,1-2H3
• InChIKey: UVUFJWCYPVZXBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-2-one
• 别名: 6-[(3-fluorobenzyl)oxy]-1-isobutyl-4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.446169
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8234675
• LogD (pH = 7.4): 2.8234675
• Log P: 2.8234675
• 摩尔折射率: 99.2886 cm^3
• 极化性: 37.567432 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.15
• LOG S: -3.56
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6