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

• ChemBase编号: 629541
• 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)OCc1ccccc1)Cc1cc(c(cc1)OC)O)CC(C)C
• Canonical SMILES: COc1ccc(cc1O)CN1CC(OCc2ccccc2)CN(C(=O)C1)CC(C)C
• InChI: InChI=1S/C24H32N2O4/c1-18(2)12-26-15-21(30-17-19-7-5-4-6-8-19)14-25(16-24(26)28)13-20-9-10-23(29-3)22(27)11-20/h4-11,18,21,27H,12-17H2,1-3H3
• InChIKey: KGDVURFENKDCQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.851841
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6412523
• LogD (pH = 7.4): 3.356309
• Log P: 3.3818417
• 摩尔折射率: 117.8465 cm^3
• 极化性: 45.993065 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: 4.87
• LOG S: -2.79
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6