4-(dimethyl-1,2-oxazole-4-carbonyl)-6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one

• ChemBase编号: 335820
• 分子式: C26H28FN3O4
• 平均质量: 465.5166232
• 单一同位素质量: 465.20638461
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2cc(F)ccc2)CCc2ccccc2)c(onc1C)C
• Canonical SMILES: Fc1cccc(c1)COC1CN(CCc2ccccc2)C(=O)CN(C1)C(=O)c1c(C)onc1C
• InChI: InChI=1S/C26H28FN3O4/c1-18-25(19(2)34-28-18)26(32)30-15-23(33-17-21-9-6-10-22(27)13-21)14-29(24(31)16-30)12-11-20-7-4-3-5-8-20/h3-10,13,23H,11-12,14-17H2,1-2H3
• InChIKey: TYZMHQVAIZRRJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethyl-1,2-oxazole-4-carbonyl)-6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one
• IUPAC传统名: 4-(dimethyl-1,2-oxazole-4-carbonyl)-6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one
• 别名: 4-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-6-[(3-fluorobenzyl)oxy]-1-(2-phenylethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.432575
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8066747
• LogD (pH = 7.4): 2.8066838
• Log P: 2.806684
• 摩尔折射率: 126.7545 cm^3
• 极化性: 47.46971 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.6
• LOG S: -5.51
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 7