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

• ChemBase编号: 832307
• 分子式: C24H32N2O4
• 平均质量: 412.52188
• 单一同位素质量: 412.23620751
• SMILES: N1(C(=O)CN(CC(C1)OCc1cc(OC)ccc1)Cc1ccc(cc1)O)CC(C)C
• Canonical SMILES: COc1cccc(c1)COC1CN(Cc2ccc(cc2)O)CC(=O)N(C1)CC(C)C
• InChI: InChI=1S/C24H32N2O4/c1-18(2)12-26-15-23(30-17-20-5-4-6-22(11-20)29-3)14-25(16-24(26)28)13-19-7-9-21(27)10-8-19/h4-11,18,23,27H,12-17H2,1-3H3
• InChIKey: PRNNBGXMLVJMET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-hydroxyphenyl)methyl]-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
• IUPAC传统名: 4-[(4-hydroxyphenyl)methyl]-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
• 别名: 4-(4-hydroxybenzyl)-1-isobutyl-6-[(3-methoxybenzyl)oxy]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 9.48999
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1828737
• LogD (pH = 7.4): 3.3037257
• Log P: 3.3818417
• 摩尔折射率: 117.8465 cm^3
• 极化性: 45.99116 Å^3
• 极化表面积: 62.24 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: 5
• 质子供体: 1
• Log P: 4.94
• LOG S: -2.77
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6