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

• ChemBase编号: 678125
• 分子式: C24H33N3O5
• 平均质量: 443.53592
• 单一同位素质量: 443.24202117
• SMILES: N1(C(=O)C(C)(C)C)CC(=O)N(CC(C1)OCc1c(onc1C)C)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(OCc2c(C)noc2C)CN(CC1=O)C(=O)C(C)(C)C
• InChI: InChI=1S/C24H33N3O5/c1-16-21(17(2)32-25-16)15-31-20-12-26(11-18-8-7-9-19(10-18)30-6)22(28)14-27(13-20)23(29)24(3,4)5/h7-10,20H,11-15H2,1-6H3
• InChIKey: VIODATMJVAXPFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.400587
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1629758
• LogD (pH = 7.4): 2.163011
• Log P: 2.1630116
• 摩尔折射率: 121.2782 cm^3
• 极化性: 46.45727 Å^3
• 极化表面积: 85.11 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: 6
• 质子供体: 0
• Log P: 3.17
• LOG S: -1.94
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 6