1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-4-(4-fluorophenyl)-1,4-diazepane

• ChemBase编号: 740657
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: c1(C(=O)N2CCN(c3ccc(cc3)F)CCC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCCN(CC1)c1ccc(cc1)F)C
• InChI: InChI=1S/C18H22FN3O2/c1-3-16-20-13(2)17(24-16)18(23)22-10-4-9-21(11-12-22)15-7-5-14(19)6-8-15/h5-8H,3-4,9-12H2,1-2H3
• InChIKey: GDJUOQXBJRPNPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0053172
• LogD (pH = 7.4): 2.0286965
• Log P: 2.029003
• 摩尔折射率: 90.8062 cm^3
• 极化性: 33.442497 Å^3
• 极化表面积: 49.58 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: 3
• 质子供体: 0
• Log P: 0.75
• LOG S: -2.26
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3