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

• ChemBase编号: 326549
• 分子式: C21H28FN3O2
• 平均质量: 373.4643232
• 单一同位素质量: 373.21655537
• SMILES: c1(C(=O)N2CC(N(Cc3ccc(F)cc3)CCC2)C(C)C)nc(oc1C)C
• Canonical SMILES: CC(C1CN(CCCN1Cc1ccc(cc1)F)C(=O)c1nc(oc1C)C)C
• InChI: InChI=1S/C21H28FN3O2/c1-14(2)19-13-25(21(26)20-15(3)27-16(4)23-20)11-5-10-24(19)12-17-6-8-18(22)9-7-17/h6-9,14,19H,5,10-13H2,1-4H3
• InChIKey: SSTBLVBZZHEZFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethyl-1,3-oxazole-4-carbonyl)-1-[(4-fluorophenyl)methyl]-2-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 4-(dimethyl-1,3-oxazole-4-carbonyl)-1-[(4-fluorophenyl)methyl]-2-isopropyl-1,4-diazepane
• 别名: 4-[(2,5-dimethyl-1,3-oxazol-4-yl)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): 0.6867062
• LogD (pH = 7.4): 2.4256248
• Log P: 2.9999306
• 摩尔折射率: 104.0165 cm^3
• 极化性: 39.315556 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.36
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4