4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1-[(4-fluorophenyl)methyl]-2-(propan-2-yl)-1,4-diazepane

• ChemBase编号: 363189
• 分子式: C22H30FN3O2
• 平均质量: 387.4909032
• 单一同位素质量: 387.23220544
• SMILES: c1(C(=O)N2CC(N(Cc3ccc(F)cc3)CCC2)C(C)C)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C22H30FN3O2/c1-5-19-21(16(4)28-24-19)22(27)26-12-6-11-25(20(14-26)15(2)3)13-17-7-9-18(23)10-8-17/h7-10,15,20H,5-6,11-14H2,1-4H3
• InChIKey: QYGFKSMJGOAOHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1-[(4-fluorophenyl)methyl]-2-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1-[(4-fluorophenyl)methyl]-2-isopropyl-1,4-diazepane
• 别名: 4-[(3-ethyl-5-methyl-4-isoxazolyl)carbonyl]-1-(4-fluorobenzyl)-2-isopropyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5047839
• LogD (pH = 7.4): 3.226631
• Log P: 3.7455757
• 摩尔折射率: 109.8988 cm^3
• 极化性: 41.147903 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.54
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5