4-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-1-(propan-2-yl)-6-{[4-(trifluoromethoxy)phenyl]methoxy}-1,4-diazepan-2-one

• ChemBase编号: 329717
• 分子式: C23H28F3N3O5
• 平均质量: 483.4807296
• 单一同位素质量: 483.19810567
• SMILES: c1(CC(=O)N2CC(=O)N(CC(C2)OCc2ccc(OC(F)(F)F)cc2)C(C)C)c(onc1C)C
• Canonical SMILES: O=C(N1CC(OCc2ccc(cc2)OC(F)(F)F)CN(C(=O)C1)C(C)C)Cc1c(C)noc1C
• InChI: InChI=1S/C23H28F3N3O5/c1-14(2)29-11-19(32-13-17-5-7-18(8-6-17)33-23(24,25)26)10-28(12-22(29)31)21(30)9-20-15(3)27-34-16(20)4/h5-8,14,19H,9-13H2,1-4H3
• InChIKey: JDPFPNOILZXEMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-1-(propan-2-yl)-6-{[4-(trifluoromethoxy)phenyl]methoxy}-1,4-diazepan-2-one
• IUPAC传统名: 4-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-1-isopropyl-6-{[4-(trifluoromethoxy)phenyl]methoxy}-1,4-diazepan-2-one
• 别名: 4-[(3,5-dimethyl-4-isoxazolyl)acetyl]-1-isopropyl-6-{[4-(trifluoromethoxy)benzyl]oxy}-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.419962
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8354602
• LogD (pH = 7.4): 2.8355072
• Log P: 2.8355076
• 摩尔折射率: 113.4596 cm^3
• 极化性: 44.010395 Å^3
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.91
• LOG S: -3.55
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 6