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

• ChemBase编号: 739113
• 分子式: C21H31FN2O3
• 平均质量: 378.4808432
• 单一同位素质量: 378.23187108
• SMILES: N1(C(=O)C(C)(C)C)CC(=O)N(CC(C1)OCc1cc(F)ccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2cccc(c2)F)CN(CC1=O)C(=O)C(C)(C)C)C
• InChI: InChI=1S/C21H31FN2O3/c1-15(2)10-23-11-18(27-14-16-7-6-8-17(22)9-16)12-24(13-19(23)25)20(26)21(3,4)5/h6-9,15,18H,10-14H2,1-5H3
• InChIKey: DXIWHKPMJPWRKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.445414
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2877376
• LogD (pH = 7.4): 3.2877378
• Log P: 3.2877378
• 摩尔折射率: 102.9798 cm^3
• 极化性: 40.00377 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.92
• LOG S: -2.55
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5