6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-4-[(3-hydroxyphenyl)methyl]-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one

• ChemBase编号: 614822
• 分子式: C26H31N3O5
• 平均质量: 465.54144
• 单一同位素质量: 465.22637111
• SMILES: c1(c(onc1C)C)COC1CN(C(=O)CN(C1)Cc1cc(O)ccc1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(OCc2c(C)noc2C)CN(CC1=O)Cc1cccc(c1)O
• InChI: InChI=1S/C26H31N3O5/c1-18-25(19(2)34-27-18)17-33-24-14-28(12-20-6-4-8-22(30)10-20)16-26(31)29(15-24)13-21-7-5-9-23(11-21)32-3/h4-11,24,30H,12-17H2,1-3H3
• InChIKey: HTFJJAUWRWSRHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-4-[(3-hydroxyphenyl)methyl]-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-4-[(3-hydroxyphenyl)methyl]-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
• 别名: 6-[(3,5-dimethyl-4-isoxazolyl)methoxy]-4-(3-hydroxybenzyl)-1-(3-methoxybenzyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 9.416372
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8543742
• LogD (pH = 7.4): 2.5316634
• Log P: 2.5574887
• 摩尔折射率: 129.8981 cm^3
• 极化性: 49.579723 Å^3
• 极化表面积: 88.27 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: 7
• 质子供体: 1
• Log P: 3.56
• LOG S: -3.27
• 极化表面积: 88.27 Å^2
• 可自由旋转的化学键: 7