1-(dimethyl-1,3-oxazole-4-carbonyl)-4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 430517
• 分子式: C21H26FN3O3
• 平均质量: 387.4478432
• 单一同位素质量: 387.19581993
• SMILES: c1(C(=O)N2CC(N(C(=O)CC2)Cc2ccc(F)cc2)C(C)C)nc(oc1C)C
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)C(=O)c1nc(oc1C)C)C
• InChI: InChI=1S/C21H26FN3O3/c1-13(2)18-12-24(21(27)20-14(3)28-15(4)23-20)10-9-19(26)25(18)11-16-5-7-17(22)8-6-16/h5-8,13,18H,9-12H2,1-4H3
• InChIKey: NZGHDNSGTBUHDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethyl-1,3-oxazole-4-carbonyl)-4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 1-(dimethyl-1,3-oxazole-4-carbonyl)-4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-5-one
• 别名: 1-[(2,5-dimethyl-1,3-oxazol-4-yl)carbonyl]-4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2767317
• LogD (pH = 7.4): 2.276732
• Log P: 2.276732
• 摩尔折射率: 103.5316 cm^3
• 极化性: 39.048336 Å^3
• 极化表面积: 66.65 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: 0.9
• LOG S: -2.79
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4