ethyl 2-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-1,3-oxazole-4-carboxylate

• ChemBase编号: 853468
• 分子式: C18H22FN3O3
• 平均质量: 347.3839832
• 单一同位素质量: 347.1645198
• SMILES: n1c(N2CCN(Cc3ccc(F)cc3)CCC2)occ1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CCCN(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H22FN3O3/c1-2-24-17(23)16-13-25-18(20-16)22-9-3-8-21(10-11-22)12-14-4-6-15(19)7-5-14/h4-7,13H,2-3,8-12H2,1H3
• InChIKey: HMYLKVYAVYRHLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-1,3-oxazole-4-carboxylate
• 别名: ethyl 2-[4-(4-fluorobenzyl)-1,4-diazepan-1-yl]-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2103714
• LogD (pH = 7.4): 2.8584206
• Log P: 3.0278206
• 摩尔折射率: 92.8157 cm^3
• 极化性: 34.873154 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 2.04
• LOG S: -2.47
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6